2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

C60H61ClN12O6 — CID 123929611

IUPAC2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESCCC1CCC2(C1)N=C(Nc1nc3ccc(C4CC(=O)C5C(=NC(Nc6nc7cc(Cl)ccc7o6)=NC56CCCC6)C4)cc3o1)N=C1CCC(c3ccc4nc(NC5=NC6(CCC(C)C6)C6C(=O)CCCC6=N5)oc4c3)C(=O)C12
InChIInChI=1S/C60H61ClN12O6/c1-3-31-18-22-60(29-31)50-40(15-12-36(51(50)76)33-10-14-38-47(26-33)79-56(66-38)68-52-62-39-7-6-8-43(74)48(39)59(72-52)21-17-30(2)28-59)63-53(73-60)69-55-65-37-13-9-32(25-46(37)78-55)34-23-42-49(44(75)24-34)58(19-4-5-20-58)71-54(64-42)70-57-67-41-27-35(61)11-16-45(41)77-57/h9-11,13-14,16,25-27,30-31,34,36,48-50H,3-8,12,15,17-24,28-29H2,1-2H3,(H,65,69,73)(H,66,68,72)(H,67,70,71)
InChIKeyBRVXQYFSOBFGRN-UHFFFAOYSA-N
MW1081.68 g/mol
LogP12.15
Rot. Bonds6

About 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one

2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (PubChem CID 123929611) has the molecular formula C60H61ClN12O6 and a molecular weight of 1081.68 g/mol. Its IUPAC name is 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
PubChem CID123929611
Molecular FormulaC60H61ClN12O6
Molecular Weight1081.68 g/mol
Exact Mass1080.45
IUPAC Name2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
SMILESCCC1CCC2(C1)N=C(Nc1nc3ccc(C4CC(=O)C5C(=NC(Nc6nc7cc(Cl)ccc7o6)=NC56CCCC6)C4)cc3o1)N=C1CCC(c3ccc4nc(NC5=NC6(CCC(C)C6)C6C(=O)CCCC6=N5)oc4c3)C(=O)C12
InChIInChI=1S/C60H61ClN12O6/c1-3-31-18-22-60(29-31)50-40(15-12-36(51(50)76)33-10-14-38-47(26-33)79-56(66-38)68-52-62-39-7-6-8-43(74)48(39)59(72-52)21-17-30(2)28-59)63-53(73-60)69-55-65-37-13-9-32(25-46(37)78-55)34-23-42-49(44(75)24-34)58(19-4-5-20-58)71-54(64-42)70-57-67-41-27-35(61)11-16-45(41)77-57/h9-11,13-14,16,25-27,30-31,34,36,48-50H,3-8,12,15,17-24,28-29H2,1-2H3,(H,65,69,73)(H,66,68,72)(H,67,70,71)
InChIKeyBRVXQYFSOBFGRN-UHFFFAOYSA-N
XLogP12.15
TPSA239.55 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.68
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-(1,3-benzoxazol-2-ylamino)spiro[4a,6,7,8-tetrahydroquinazoline-4,4'-oxane]-5-one
CID 123242836
3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidine-2,6-dione
CID 154810801
2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one
CID 137052085
N-(6-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
CID 20965272
ethyl 4-[(6-chloro-1,3-benzoxazol-2-yl)amino]piperidine-1-carboxylate
CID 68700029
[1-(6-chloro-1,3-benzoxazol-2-yl)-4-methylcyclohexyl]methanamine
CID 115442861
5-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-1,3-benzoxazol-2-amine
CID 108774229
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-chloro-1,3-benzoxazol-2-amine;hydrochloride
CID 90411938
4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one
CID 116963374
N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine
CID 2108047
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 22285687
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The IUPAC name of 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one (CID 123929611) is 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one.
What is the SMILES notation for 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The canonical SMILES for 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is CCC1CCC2(C1)N=C(Nc1nc3ccc(C4CC(=O)C5C(=NC(Nc6nc7cc(Cl)ccc7o6)=NC56CCCC6)C4)cc3o1)N=C1CCC(c3ccc4nc(NC5=NC6(CCC(C)C6)C6C(=O)CCCC6=N5)oc4c3)C(=O)C12.
What is the InChIKey of 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
The InChIKey is BRVXQYFSOBFGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61ClN12O6/c1-3-31-18-22-60(29-31)50-40(15-12-36(51(50)76)33-10-14-38-47(26-33)79-56(66-38)68-52-62-39-7-6-8-43(74)48(39)59(72-52)21-17-30(2)28-59)63-53(73-60)69-55-65-37-13-9-32(25-46(37)78-55)34-23-42-49(44(75)24-34)58(19-4-5-20-58)71-54(64-42)70-57-67-41-27-35(61)11-16-45(41)77-57/h9-11,13-14,16,25-27,30-31,34,36,48-50H,3-8,12,15,17-24,28-29H2,1-2H3,(H,65,69,73)(H,66,68,72)(H,67,70,71).
What are the key properties of 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one?
2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one has a molecular weight of 1081.68 g/mol, XLogP of 12.15, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-7-yl]-1,3-benzoxazol-2-yl]amino]-3'-ethyl-6-[2-[(3'-methyl-5-oxospiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-2-yl)amino]-1,3-benzoxazol-6-yl]spiro[4a,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one is sourced from PubChem (CID 123929611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).