cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C27H31N9O2 — CID 174183201

IUPACcis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(-c2nc3ccc(N4CC5CN(C)CC4CO5)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12
InChIInChI=1S/C27H31N9O2/c1-15-6-19(15)27(37)31-23-7-20-21(8-29-23)25(28-2)30-9-22(20)26-32-24-5-4-16(11-36(24)33-26)35-13-18-12-34(3)10-17(35)14-38-18/h4-5,7-9,11,15,17-19H,6,10,12-14H2,1-3H3,(H,28,30)(H,29,31,37)/t15-,17?,18?,19+/m1/s1
InChIKeyBXJJCEGKUGAMQD-HJZRJOMTSA-N
MW513.61 g/mol
LogP2.49
Rot. Bonds5

About cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 174183201) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID174183201
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Namecis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(-c2nc3ccc(N4CC5CN(C)CC4CO5)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12
InChIInChI=1S/C27H31N9O2/c1-15-6-19(15)27(37)31-23-7-20-21(8-29-23)25(28-2)30-9-22(20)26-32-24-5-4-16(11-36(24)33-26)35-13-18-12-34(3)10-17(35)14-38-18/h4-5,7-9,11,15,17-19H,6,10,12-14H2,1-3H3,(H,28,30)(H,29,31,37)/t15-,17?,18?,19+/m1/s1
InChIKeyBXJJCEGKUGAMQD-HJZRJOMTSA-N
XLogP2.49
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 174183201) is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(-c2nc3ccc(N4CC5CN(C)CC4CO5)cn3n2)c2cc(NC(=O)[C@H]3C[C@H]3C)ncc12.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is BXJJCEGKUGAMQD-HJZRJOMTSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-15-6-19(15)27(37)31-23-7-20-21(8-29-23)25(28-2)30-9-22(20)26-32-24-5-4-16(11-36(24)33-26)35-13-18-12-34(3)10-17(35)14-38-18/h4-5,7-9,11,15,17-19H,6,10,12-14H2,1-3H3,(H,28,30)(H,29,31,37)/t15-,17?,18?,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[6-(3-methyl-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).