methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C23H29N7O4 — CID 155029214

IUPACmethyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(C)(O)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C23H29N7O4/c1-23(33)11-30(12-23)21(31)16-6-4-3-5-15(25)20-28-18(10-24)19(29-20)14-8-7-13(9-17(14)27-16)26-22(32)34-2/h7-9,15-16,27,33H,3-6,11-12,25H2,1-2H3,(H,26,32)(H,28,29)/t15-,16+/m0/s1
InChIKeyZYAJQSBLDNJMQE-JKSUJKDBSA-N
MW467.53 g/mol
LogP2.07
Rot. Bonds2

About methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 155029214) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID155029214
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Namemethyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(C)(O)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C23H29N7O4/c1-23(33)11-30(12-23)21(31)16-6-4-3-5-15(25)20-28-18(10-24)19(29-20)14-8-7-13(9-17(14)27-16)26-22(32)34-2/h7-9,15-16,27,33H,3-6,11-12,25H2,1-2H3,(H,26,32)(H,28,29)/t15-,16+/m0/s1
InChIKeyZYAJQSBLDNJMQE-JKSUJKDBSA-N
XLogP2.07
TPSA169.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Related Compounds

oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
CID 155029143
(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 122525657
methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
CID 90208059
methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029147
(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 90208072
ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
CID 166770368
methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
CID 156631699
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 155028984
14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 145303852
methyl N-[(9S,14S)-14-amino-9-(4-methyl-1,3-thiazol-2-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 156631718
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028925

Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 155029214) is methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(C)(O)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1.
What is the InChIKey of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is ZYAJQSBLDNJMQE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-23(33)11-30(12-23)21(31)16-6-4-3-5-15(25)20-28-18(10-24)19(29-20)14-8-7-13(9-17(14)27-16)26-22(32)34-2/h7-9,15-16,27,33H,3-6,11-12,25H2,1-2H3,(H,26,32)(H,28,29)/t15-,16+/m0/s1.
What are the key properties of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 467.53 g/mol, XLogP of 2.07, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 155029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).