tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate

C29H31N9O2 — CID 134187779

IUPACtert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate
SMILESCc1ccc2c(c1)-c1cc(C#N)c(Nc3cnc(C)c(-n4nccn4)c3)nc1N[C@H]2[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H31N9O2/c1-16-7-8-21-22(11-16)23-12-19(14-30)26(35-20-13-24(17(2)31-15-20)38-32-9-10-33-38)37-27(23)36-25(21)18(3)34-28(39)40-29(4,5)6/h7-13,15,18,25H,1-6H3,(H,34,39)(H2,35,36,37)/t18-,25-/m0/s1
InChIKeyHDQOSGKEOATVFM-BVZFJXPGSA-N
MW537.63 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate (PubChem CID 134187779) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate
PubChem CID134187779
Molecular FormulaC29H31N9O2
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Nametert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate
SMILESCc1ccc2c(c1)-c1cc(C#N)c(Nc3cnc(C)c(-n4nccn4)c3)nc1N[C@H]2[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H31N9O2/c1-16-7-8-21-22(11-16)23-12-19(14-30)26(35-20-13-24(17(2)31-15-20)38-32-9-10-33-38)37-27(23)36-25(21)18(3)34-28(39)40-29(4,5)6/h7-13,15,18,25H,1-6H3,(H,34,39)(H2,35,36,37)/t18-,25-/m0/s1
InChIKeyHDQOSGKEOATVFM-BVZFJXPGSA-N
XLogP5.34
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate (CID 134187779) is tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate is Cc1ccc2c(c1)-c1cc(C#N)c(Nc3cnc(C)c(-n4nccn4)c3)nc1N[C@H]2[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate?
The InChIKey is HDQOSGKEOATVFM-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-16-7-8-21-22(11-16)23-12-19(14-30)26(35-20-13-24(17(2)31-15-20)38-32-9-10-33-38)37-27(23)36-25(21)18(3)34-28(39)40-29(4,5)6/h7-13,15,18,25H,1-6H3,(H,34,39)(H2,35,36,37)/t18-,25-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate has a molecular weight of 537.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate is sourced from PubChem (CID 134187779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).