1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide

C29H45N5O4 — CID 143914177

IUPAC1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide
SMILESCO[C@@H]([C@H]1CNCC(N(CC(C)C)C(=O)c2ccc(-c3cccnc3)n2CCCCO)C1)N1CCOCC1
InChIInChI=1S/C29H45N5O4/c1-22(2)21-34(25-17-24(19-31-20-25)29(37-3)32-12-15-38-16-13-32)28(36)27-9-8-26(23-7-6-10-30-18-23)33(27)11-4-5-14-35/h6-10,18,22,24-25,29,31,35H,4-5,11-17,19-21H2,1-3H3/t24-,25?,29+/m1/s1
InChIKeySVZYTKKFFSPYPP-NUFPYNSWSA-N
MW527.71 g/mol
LogP2.70
Rot. Bonds12

About 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide

1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide (PubChem CID 143914177) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide
PubChem CID143914177
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide
SMILESCO[C@@H]([C@H]1CNCC(N(CC(C)C)C(=O)c2ccc(-c3cccnc3)n2CCCCO)C1)N1CCOCC1
InChIInChI=1S/C29H45N5O4/c1-22(2)21-34(25-17-24(19-31-20-25)29(37-3)32-12-15-38-16-13-32)28(36)27-9-8-26(23-7-6-10-30-18-23)33(27)11-4-5-14-35/h6-10,18,22,24-25,29,31,35H,4-5,11-17,19-21H2,1-3H3/t24-,25?,29+/m1/s1
InChIKeySVZYTKKFFSPYPP-NUFPYNSWSA-N
XLogP2.70
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide?
The IUPAC name of 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide (CID 143914177) is 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide.
What is the SMILES notation for 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide?
The canonical SMILES for 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide is CO[C@@H]([C@H]1CNCC(N(CC(C)C)C(=O)c2ccc(-c3cccnc3)n2CCCCO)C1)N1CCOCC1.
What is the InChIKey of 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide?
The InChIKey is SVZYTKKFFSPYPP-NUFPYNSWSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-22(2)21-34(25-17-24(19-31-20-25)29(37-3)32-12-15-38-16-13-32)28(36)27-9-8-26(23-7-6-10-30-18-23)33(27)11-4-5-14-35/h6-10,18,22,24-25,29,31,35H,4-5,11-17,19-21H2,1-3H3/t24-,25?,29+/m1/s1.
What are the key properties of 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide?
1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-N-[(5R)-5-[(S)-methoxy(morpholin-4-yl)methyl]piperidin-3-yl]-N-(2-methylpropyl)-5-pyridin-3-ylpyrrole-2-carboxamide is sourced from PubChem (CID 143914177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).