tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C36H49N3O4 — CID 166492119

IUPACtert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CN(Cc2ccc3c(c2)CCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C36H49N3O4/c1-25(2)29-10-6-7-11-30(29)31-23-37(22-26-12-13-32-27(19-26)9-8-18-42-32)24-33(40)39(31)28-20-36(21-28)14-16-38(17-15-36)34(41)43-35(3,4)5/h6-7,10-13,19,25,28,31H,8-9,14-18,20-24H2,1-5H3
InChIKeyYTBHGQHUXNQXBI-UHFFFAOYSA-N
MW587.81 g/mol
LogP6.70
Rot. Bonds5

About tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 166492119) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID166492119
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Nametert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)c1ccccc1C1CN(Cc2ccc3c(c2)CCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C36H49N3O4/c1-25(2)29-10-6-7-11-30(29)31-23-37(22-26-12-13-32-27(19-26)9-8-18-42-32)24-33(40)39(31)28-20-36(21-28)14-16-38(17-15-36)34(41)43-35(3,4)5/h6-7,10-13,19,25,28,31H,8-9,14-18,20-24H2,1-5H3
InChIKeyYTBHGQHUXNQXBI-UHFFFAOYSA-N
XLogP6.70
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166492046
tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491900
tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491953
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate
CID 110123448
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
3-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
CID 126463787
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 158496061
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 166492119) is tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)c1ccccc1C1CN(Cc2ccc3c(c2)CCCO3)CC(=O)N1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YTBHGQHUXNQXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-25(2)29-10-6-7-11-30(29)31-23-37(22-26-12-13-32-27(19-26)9-8-18-42-32)24-33(40)39(31)28-20-36(21-28)14-16-38(17-15-36)34(41)43-35(3,4)5/h6-7,10-13,19,25,28,31H,8-9,14-18,20-24H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 587.81 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxo-6-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166492119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).