4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide

C29H33N5O2 — CID 118319608

IUPAC4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide
SMILESC[C@H]1CCC[C@H](NC(=O)c2ccc(CN)c(C3CC3)c2)c2cc(ccn2)-c2ccc(N)cc2NC1=O
InChIInChI=1S/C29H33N5O2/c1-17-3-2-4-25(33-29(36)20-7-8-21(16-30)24(13-20)18-5-6-18)27-14-19(11-12-32-27)23-10-9-22(31)15-26(23)34-28(17)35/h7-15,17-18,25H,2-6,16,30-31H2,1H3,(H,33,36)(H,34,35)/t17-,25-/m0/s1
InChIKeyLCHSMQBOTZXRBS-GKVSMKOHSA-N
MW483.62 g/mol
LogP4.90
Rot. Bonds4

About 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide

4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide (PubChem CID 118319608) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide
PubChem CID118319608
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide
SMILESC[C@H]1CCC[C@H](NC(=O)c2ccc(CN)c(C3CC3)c2)c2cc(ccn2)-c2ccc(N)cc2NC1=O
InChIInChI=1S/C29H33N5O2/c1-17-3-2-4-25(33-29(36)20-7-8-21(16-30)24(13-20)18-5-6-18)27-14-19(11-12-32-27)23-10-9-22(31)15-26(23)34-28(17)35/h7-15,17-18,25H,2-6,16,30-31H2,1H3,(H,33,36)(H,34,35)/t17-,25-/m0/s1
InChIKeyLCHSMQBOTZXRBS-GKVSMKOHSA-N
XLogP4.90
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide with MolForge

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Related Compounds

2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 155305898
[(10R,14S)-5-amino-4-iodo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamic acid
CID 90313236
(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)-N-(5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)but-2-enamide
CID 129199729
(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 121249051
tert-butyl N-[(10R,14S)-5-bromo-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287547
(10R,14S)-10-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 126739720
tert-butyl N-[(10R,14S)-5-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 126739846
tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287543
tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 123367725
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71509196
1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-5-(hydroxymethyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide
CID 71262946
methyl (10R,14S)-14-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
CID 118287597

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide?
The IUPAC name of 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide (CID 118319608) is 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide?
The canonical SMILES for 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide is C[C@H]1CCC[C@H](NC(=O)c2ccc(CN)c(C3CC3)c2)c2cc(ccn2)-c2ccc(N)cc2NC1=O.
What is the InChIKey of 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide?
The InChIKey is LCHSMQBOTZXRBS-GKVSMKOHSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-17-3-2-4-25(33-29(36)20-7-8-21(16-30)24(13-20)18-5-6-18)27-14-19(11-12-32-27)23-10-9-22(31)15-26(23)34-28(17)35/h7-15,17-18,25H,2-6,16,30-31H2,1H3,(H,33,36)(H,34,35)/t17-,25-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide?
4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide has a molecular weight of 483.62 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(10S,14S)-5-amino-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-3-cyclopropylbenzamide is sourced from PubChem (CID 118319608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).