cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide

C24H28N4O2 — CID 158065505

IUPACcis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC[C@H](c2ccccc2)C1)C(=O)NCc1cc2cnccc2[nH]1
InChIInChI=1S/C24H28N4O2/c1-16(23(29)26-15-21-13-20-14-25-11-10-22(20)28-21)27-24(30)19-9-5-8-18(12-19)17-6-3-2-4-7-17/h2-4,6-7,10-11,13-14,16,18-19,28H,5,8-9,12,15H2,1H3,(H,26,29)(H,27,30)/t16-,18-,19+/m0/s1
InChIKeyFLEDQMZCCRFVFN-YTQUADARSA-N
MW404.51 g/mol
LogP3.66
Rot. Bonds6

About cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide

cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide (PubChem CID 158065505) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide
PubChem CID158065505
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namecis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC[C@H](c2ccccc2)C1)C(=O)NCc1cc2cnccc2[nH]1
InChIInChI=1S/C24H28N4O2/c1-16(23(29)26-15-21-13-20-14-25-11-10-22(20)28-21)27-24(30)19-9-5-8-18(12-19)17-6-3-2-4-7-17/h2-4,6-7,10-11,13-14,16,18-19,28H,5,8-9,12,15H2,1H3,(H,26,29)(H,27,30)/t16-,18-,19+/m0/s1
InChIKeyFLEDQMZCCRFVFN-YTQUADARSA-N
XLogP3.66
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175784953
trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158148097
(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175784752
3-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119750964
1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 162449960
tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696
N-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119304562
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 136527944
cis-(1R,3S)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 159352897
N-[1-oxo-1-[[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]propan-2-yl]cyclopentanecarboxamide
CID 51097080
2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone
CID 164769658
(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963281

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide (CID 158065505) is cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide is C[C@H](NC(=O)[C@@H]1CCC[C@H](c2ccccc2)C1)C(=O)NCc1cc2cnccc2[nH]1.
What is the InChIKey of cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide?
The InChIKey is FLEDQMZCCRFVFN-YTQUADARSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(23(29)26-15-21-13-20-14-25-11-10-22(20)28-21)27-24(30)19-9-5-8-18(12-19)17-6-3-2-4-7-17/h2-4,6-7,10-11,13-14,16,18-19,28H,5,8-9,12,15H2,1H3,(H,26,29)(H,27,30)/t16-,18-,19+/m0/s1.
What are the key properties of cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide?
cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 158065505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).