cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid

C27H27N3O2 — CID 59781756

IUPACcis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NCc2ccc3c(cnn3Cc3ccc(-c4ccccc4)cc3)c2)C1
InChIInChI=1S/C27H27N3O2/c31-27(32)23-11-12-25(15-23)28-16-20-8-13-26-24(14-20)17-29-30(26)18-19-6-9-22(10-7-19)21-4-2-1-3-5-21/h1-10,13-14,17,23,25,28H,11-12,15-16,18H2,(H,31,32)/t23-,25+/m1/s1
InChIKeyOJDMMRSTSATXKC-NOZRDPDXSA-N
MW425.53 g/mol
LogP5.09
Rot. Bonds7

About cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 59781756) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
PubChem CID59781756
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Namecis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NCc2ccc3c(cnn3Cc3ccc(-c4ccccc4)cc3)c2)C1
InChIInChI=1S/C27H27N3O2/c31-27(32)23-11-12-25(15-23)28-16-20-8-13-26-24(14-20)17-29-30(26)18-19-6-9-22(10-7-19)21-4-2-1-3-5-21/h1-10,13-14,17,23,25,28H,11-12,15-16,18H2,(H,31,32)/t23-,25+/m1/s1
InChIKeyOJDMMRSTSATXKC-NOZRDPDXSA-N
XLogP5.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid (CID 59781756) is cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](NCc2ccc3c(cnn3Cc3ccc(-c4ccccc4)cc3)c2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is OJDMMRSTSATXKC-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(32)23-11-12-25(15-23)28-16-20-8-13-26-24(14-20)17-29-30(26)18-19-6-9-22(10-7-19)21-4-2-1-3-5-21/h1-10,13-14,17,23,25,28H,11-12,15-16,18H2,(H,31,32)/t23-,25+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-[(4-phenylphenyl)methyl]indazol-5-yl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59781756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).