(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19N3O3 — CID 122063342

IUPAC(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC#CCNC(=O)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H19N3O3/c1-2-8-18-15(21)12-5-6-14(19-9-12)20-10-13-4-3-7-17(13,11-20)16(22)23/h1,5-6,9,13H,3-4,7-8,10-11H2,(H,18,21)(H,22,23)/t13-,17+/m0/s1
InChIKeyUSBCHOMXTGENCQ-SUMWQHHRSA-N
MW313.36 g/mol
LogP1.14
Rot. Bonds4

About (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063342) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063342
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC#CCNC(=O)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H19N3O3/c1-2-8-18-15(21)12-5-6-14(19-9-12)20-10-13-4-3-7-17(13,11-20)16(22)23/h1,5-6,9,13H,3-4,7-8,10-11H2,(H,18,21)(H,22,23)/t13-,17+/m0/s1
InChIKeyUSBCHOMXTGENCQ-SUMWQHHRSA-N
XLogP1.14
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063358
6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133499229
6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133315488
6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 133479468
6-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133448609
N-prop-2-ynyl-6-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pyridine-3-carboxamide
CID 71931528
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
N-[(1-hydroxycyclopentyl)methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 111332971
6-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133487281
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133399815

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063342) is (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is C#CCNC(=O)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is USBCHOMXTGENCQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-8-18-15(21)12-5-6-14(19-9-12)20-10-13-4-3-7-17(13,11-20)16(22)23/h1,5-6,9,13H,3-4,7-8,10-11H2,(H,18,21)(H,22,23)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).