4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

C28H31N5O3 — CID 89209008

IUPAC4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESNc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)ccc1OCCN1CCOCC1
InChIInChI=1S/C28H31N5O3/c29-21-13-17(2-4-23(21)36-12-9-33-7-10-35-11-8-33)22-14-20-18(15-30-22)1-3-19-24-26(32-25(19)20)28(5-6-28)16-31-27(24)34/h2,4,13-15,32H,1,3,5-12,16,29H2,(H,31,34)
InChIKeySPGWZFWMRLJNRT-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.91
Rot. Bonds5

About 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (PubChem CID 89209008) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
PubChem CID89209008
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESNc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)ccc1OCCN1CCOCC1
InChIInChI=1S/C28H31N5O3/c29-21-13-17(2-4-23(21)36-12-9-33-7-10-35-11-8-33)22-14-20-18(15-30-22)1-3-19-24-26(32-25(19)20)28(5-6-28)16-31-27(24)34/h2,4,13-15,32H,1,3,5-12,16,29H2,(H,31,34)
InChIKeySPGWZFWMRLJNRT-UHFFFAOYSA-N
XLogP2.91
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one with MolForge

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Related Compounds

1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56666416
1'-methyl-4-(4-propylphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 166461534
4-[4-(3-morpholin-4-ylpropyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 59558321
4-(6-morpholin-4-yl-3-pyridinyl)spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 59558395
5-(12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-4-yl)pyridine-3-carboxylic acid
CID 59558510
8-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66682665
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
8-[3-(1-aminocyclopropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-2-[4-(2-morpholin-4-ylethoxy)phenyl]-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
CID 66683656
2-[(1-aminocyclopropyl)methyl]-8-[6-(oxan-4-yloxy)-3-pyridinyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683046
3-(2-morpholin-4-ylethoxy)benzene-1,2-diamine
CID 91269103
2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683576
3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167289083

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The IUPAC name of 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (CID 89209008) is 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The canonical SMILES for 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)ccc1OCCN1CCOCC1.
What is the InChIKey of 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The InChIKey is SPGWZFWMRLJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c29-21-13-17(2-4-23(21)36-12-9-33-7-10-35-11-8-33)22-14-20-18(15-30-22)1-3-19-24-26(32-25(19)20)28(5-6-28)16-31-27(24)34/h2,4,13-15,32H,1,3,5-12,16,29H2,(H,31,34).
What are the key properties of 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one has a molecular weight of 485.59 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is sourced from PubChem (CID 89209008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).