cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid

C42H41N7O4 — CID 135148306

IUPACcis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN[C@H]4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H41N7O4/c1-24-33(5-3-7-35(24)41-48-37-17-26(15-30(19-43)39(37)53-41)20-45-31-10-9-29(18-31)42(51)52)34-6-4-8-36(25(34)2)47-40-38-28(11-13-44-40)16-27(21-46-38)22-49-14-12-32(50)23-49/h3-8,11,13,15-17,21,29,31-32,45,50H,9-10,12,14,18,20,22-23H2,1-2H3,(H,44,47)(H,51,52)/t29-,31+,32-/m1/s1
InChIKeyMYSZFVAEIIPOKQ-YZRKUJAWSA-N
MW707.84 g/mol
LogP7.25
Rot. Bonds10

About cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 135148306) has the molecular formula C42H41N7O4 and a molecular weight of 707.84 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
PubChem CID135148306
Molecular FormulaC42H41N7O4
Molecular Weight707.84 g/mol
Exact Mass707.32
IUPAC Namecis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN[C@H]4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H41N7O4/c1-24-33(5-3-7-35(24)41-48-37-17-26(15-30(19-43)39(37)53-41)20-45-31-10-9-29(18-31)42(51)52)34-6-4-8-36(25(34)2)47-40-38-28(11-13-44-40)16-27(21-46-38)22-49-14-12-32(50)23-49/h3-8,11,13,15-17,21,29,31-32,45,50H,9-10,12,14,18,20,22-23H2,1-2H3,(H,44,47)(H,51,52)/t29-,31+,32-/m1/s1
InChIKeyMYSZFVAEIIPOKQ-YZRKUJAWSA-N
XLogP7.25
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid (CID 135148306) is cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN[C@H]4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is MYSZFVAEIIPOKQ-YZRKUJAWSA-N. The full InChI is InChI=1S/C42H41N7O4/c1-24-33(5-3-7-35(24)41-48-37-17-26(15-30(19-43)39(37)53-41)20-45-31-10-9-29(18-31)42(51)52)34-6-4-8-36(25(34)2)47-40-38-28(11-13-44-40)16-27(21-46-38)22-49-14-12-32(50)23-49/h3-8,11,13,15-17,21,29,31-32,45,50H,9-10,12,14,18,20,22-23H2,1-2H3,(H,44,47)(H,51,52)/t29-,31+,32-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 707.84 g/mol, XLogP of 7.25, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 135148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).