4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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

C24H29N5O2 — CID 138623043

IUPAC4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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
SMILESC=CC(O)NC1CCCC1Nc1cc2c(cn1)CCc1c-2[nH]c2c1C(=O)NC1(CC1)C2
InChIInChI=1S/C24H29N5O2/c1-2-20(30)27-17-5-3-4-16(17)26-19-10-15-13(12-25-19)6-7-14-21-18(28-22(14)15)11-24(8-9-24)29-23(21)31/h2,10,12,16-17,20,27-28,30H,1,3-9,11H2,(H,25,26)(H,29,31)
InChIKeyMTULCVFKQZRWTC-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.42
Rot. Bonds5

About 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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

4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 (PubChem CID 138623043) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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.

Molecular Properties

Compound Name4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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
PubChem CID138623043
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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
SMILESC=CC(O)NC1CCCC1Nc1cc2c(cn1)CCc1c-2[nH]c2c1C(=O)NC1(CC1)C2
InChIInChI=1S/C24H29N5O2/c1-2-20(30)27-17-5-3-4-16(17)26-19-10-15-13(12-25-19)6-7-14-21-18(28-22(14)15)11-24(8-9-24)29-23(21)31/h2,10,12,16-17,20,27-28,30H,1,3-9,11H2,(H,25,26)(H,29,31)
InChIKeyMTULCVFKQZRWTC-UHFFFAOYSA-N
XLogP2.42
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
CID 118603820
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]prop-2-enamide
CID 86300751
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 162164131
4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316
4-[4-(3-hydroxy-3-methylbutyl)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;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 158106602
N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide
CID 144714908
N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide
CID 163676871
N-(4-chloro-5,17-diazapentacyclo[8.7.0.02,7.011,16.013,15]heptadeca-1(10),2,4,6,11(16)-pentaen-12-ylidene)hydroxylamine;13-chloro-4,9,14-triazapentacyclo[8.8.0.02,8.05,7.011,16]octadeca-1(10),2(8),11,13,15-pentaen-3-one
CID 159961735
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
CID 86300604
4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 159479984
6-[(2-hydroxycyclobutyl)amino]-4-[(3-hydroxycyclohexyl)amino]pyridine-3-carboxamide
CID 167147038

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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?
The IUPAC name of 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 138623043) is 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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.
What is the SMILES notation for 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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?
The canonical SMILES for 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 is C=CC(O)NC1CCCC1Nc1cc2c(cn1)CCc1c-2[nH]c2c1C(=O)NC1(CC1)C2.
What is the InChIKey of 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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?
The InChIKey is MTULCVFKQZRWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-2-20(30)27-17-5-3-4-16(17)26-19-10-15-13(12-25-19)6-7-14-21-18(28-22(14)15)11-24(8-9-24)29-23(21)31/h2,10,12,16-17,20,27-28,30H,1,3-9,11H2,(H,25,26)(H,29,31).
What are the key properties of 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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?
4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 has a molecular weight of 419.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]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 is sourced from PubChem (CID 138623043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).