N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide

C19H25N3O2 — CID 98361735

IUPACN-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H25N3O2/c1-21-8-2-3-17(21)18(23)20-15-6-9-22(10-7-15)19(24)16-12-13-4-5-14(16)11-13/h2-5,8,13-16H,6-7,9-12H2,1H3,(H,20,23)/t13-,14-,16+/m0/s1
InChIKeyIKCLSRTZVDXJTH-OFQRWUPVSA-N
MW327.43 g/mol
LogP1.96
Rot. Bonds3

About N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide

N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 98361735) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
PubChem CID98361735
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H25N3O2/c1-21-8-2-3-17(21)18(23)20-15-6-9-22(10-7-15)19(24)16-12-13-4-5-14(16)11-13/h2-5,8,13-16H,6-7,9-12H2,1H3,(H,20,23)/t13-,14-,16+/m0/s1
InChIKeyIKCLSRTZVDXJTH-OFQRWUPVSA-N
XLogP1.96
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide (CID 98361735) is N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is IKCLSRTZVDXJTH-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21-8-2-3-17(21)18(23)20-15-6-9-22(10-7-15)19(24)16-12-13-4-5-14(16)11-13/h2-5,8,13-16H,6-7,9-12H2,1H3,(H,20,23)/t13-,14-,16+/m0/s1.
What are the key properties of N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 98361735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).