(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C27H29ClN6O4 — CID 121350634

IUPAC(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cncc(OCC3COC(C)(C)O3)c2)ccn1
InChIInChI=1S/C27H29ClN6O4/c1-16-8-17(4-6-30-16)24-22(28)10-23-25(32-24)34(19-5-7-33(23)13-19)26(35)31-18-9-20(12-29-11-18)36-14-21-15-37-27(2,3)38-21/h4,6,8-12,19,21H,5,7,13-15H2,1-3H3,(H,31,35)/t19-,21?/m0/s1
InChIKeyBFOGCGIVGLWCLT-ZQRQZVKFSA-N
MW537.02 g/mol
LogP4.66
Rot. Bonds5

About (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350634) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350634
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cncc(OCC3COC(C)(C)O3)c2)ccn1
InChIInChI=1S/C27H29ClN6O4/c1-16-8-17(4-6-30-16)24-22(28)10-23-25(32-24)34(19-5-7-33(23)13-19)26(35)31-18-9-20(12-29-11-18)36-14-21-15-37-27(2,3)38-21/h4,6,8-12,19,21H,5,7,13-15H2,1-3H3,(H,31,35)/t19-,21?/m0/s1
InChIKeyBFOGCGIVGLWCLT-ZQRQZVKFSA-N
XLogP4.66
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

4-chloro-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350708
4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350710
(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350686
4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350503
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121351955
(9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350582
(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351709
(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 158975287
(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350699
5-[3-(difluoromethyl)phenyl]-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359661
N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350440
N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 140938829

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350634) is (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cncc(OCC3COC(C)(C)O3)c2)ccn1.
What is the InChIKey of (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is BFOGCGIVGLWCLT-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-16-8-17(4-6-30-16)24-22(28)10-23-25(32-24)34(19-5-7-33(23)13-19)26(35)31-18-9-20(12-29-11-18)36-14-21-15-37-27(2,3)38-21/h4,6,8-12,19,21H,5,7,13-15H2,1-3H3,(H,31,35)/t19-,21?/m0/s1.
What are the key properties of (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).