cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C50H54N12O4 — CID 142447728

IUPACcis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCC([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(NCc4ccncc4-c4cc5cc(NC(=O)[C@@H]6C[C@H]6C6CCN(C(C)=O)CC6)ncc5c(N)n4)c3cn2)CC1
InChIInChI=1S/C50H54N12O4/c1-27-4-10-52-23-39(27)43-17-34-19-46(60-50(66)38-21-36(38)31-8-14-62(15-9-31)29(3)64)55-26-42(34)48(58-43)56-22-32-5-11-53-24-40(32)44-16-33-18-45(54-25-41(33)47(51)57-44)59-49(65)37-20-35(37)30-6-12-61(13-7-30)28(2)63/h4-5,10-11,16-19,23-26,30-31,35-38H,6-9,12-15,20-22H2,1-3H3,(H2,51,57)(H,56,58)(H,54,59,65)(H,55,60,66)/t35-,36+,37+,38-/m0/s1
InChIKeyHUVAETBFPNWQII-LQDUMDOSSA-N
MW887.06 g/mol
LogP6.87
Rot. Bonds11

About cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 142447728) has the molecular formula C50H54N12O4 and a molecular weight of 887.06 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID142447728
Molecular FormulaC50H54N12O4
Molecular Weight887.06 g/mol
Exact Mass886.44
IUPAC Namecis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCC([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(NCc4ccncc4-c4cc5cc(NC(=O)[C@@H]6C[C@H]6C6CCN(C(C)=O)CC6)ncc5c(N)n4)c3cn2)CC1
InChIInChI=1S/C50H54N12O4/c1-27-4-10-52-23-39(27)43-17-34-19-46(60-50(66)38-21-36(38)31-8-14-62(15-9-31)29(3)64)55-26-42(34)48(58-43)56-22-32-5-11-53-24-40(32)44-16-33-18-45(54-25-41(33)47(51)57-44)59-49(65)37-20-35(37)30-6-12-61(13-7-30)28(2)63/h4-5,10-11,16-19,23-26,30-31,35-38H,6-9,12-15,20-22H2,1-3H3,(H2,51,57)(H,56,58)(H,54,59,65)(H,55,60,66)/t35-,36+,37+,38-/m0/s1
InChIKeyHUVAETBFPNWQII-LQDUMDOSSA-N
XLogP6.87
TPSA214.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.06
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 142447728) is cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is CC(=O)N1CCC([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(NCc4ccncc4-c4cc5cc(NC(=O)[C@@H]6C[C@H]6C6CCN(C(C)=O)CC6)ncc5c(N)n4)c3cn2)CC1.
What is the InChIKey of cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is HUVAETBFPNWQII-LQDUMDOSSA-N. The full InChI is InChI=1S/C50H54N12O4/c1-27-4-10-52-23-39(27)43-17-34-19-46(60-50(66)38-21-36(38)31-8-14-62(15-9-31)29(3)64)55-26-42(34)48(58-43)56-22-32-5-11-53-24-40(32)44-16-33-18-45(54-25-41(33)47(51)57-44)59-49(65)37-20-35(37)30-6-12-61(13-7-30)28(2)63/h4-5,10-11,16-19,23-26,30-31,35-38H,6-9,12-15,20-22H2,1-3H3,(H2,51,57)(H,56,58)(H,54,59,65)(H,55,60,66)/t35-,36+,37+,38-/m0/s1.
What are the key properties of cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 887.06 g/mol, XLogP of 6.87, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(1-acetylpiperidin-4-yl)-N-[6-[4-[[[6-[[(1S,2R)-2-(1-acetylpiperidin-4-yl)cyclopropanecarbonyl]amino]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridin-1-yl]amino]methyl]-3-pyridinyl]-8-amino-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142447728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).