cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H26N4O3 — CID 118977853

IUPACcyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c([N+](=O)[O-])cnc2c1c(C1=CCN(C(=O)C3CCCC3)[C@@H](C)C1)cn2C
InChIInChI=1S/C21H26N4O3/c1-13-10-16(8-9-24(13)21(26)15-6-4-5-7-15)17-12-23(3)20-19(17)14(2)18(11-22-20)25(27)28/h8,11-13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUPONSVYDFJRKLF-ZDUSSCGKSA-N
MW382.46 g/mol
LogP3.98
Rot. Bonds3

About cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone

cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 118977853) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID118977853
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namecyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c([N+](=O)[O-])cnc2c1c(C1=CCN(C(=O)C3CCCC3)[C@@H](C)C1)cn2C
InChIInChI=1S/C21H26N4O3/c1-13-10-16(8-9-24(13)21(26)15-6-4-5-7-15)17-12-23(3)20-19(17)14(2)18(11-22-20)25(27)28/h8,11-13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUPONSVYDFJRKLF-ZDUSSCGKSA-N
XLogP3.98
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 118977853) is cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1c([N+](=O)[O-])cnc2c1c(C1=CCN(C(=O)C3CCCC3)[C@@H](C)C1)cn2C.
What is the InChIKey of cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UPONSVYDFJRKLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-10-16(8-9-24(13)21(26)15-6-4-5-7-15)17-12-23(3)20-19(17)14(2)18(11-22-20)25(27)28/h8,11-13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone?
cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(2S)-4-(1,4-dimethyl-5-nitropyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 118977853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).