N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide

C29H32N6O3 — CID 164616181

IUPACN-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H32N6O3/c36-27(32-16-20-9-12-35(13-10-20)19-21-4-2-1-3-5-21)24-14-25(18-30-17-24)33-29(38)23-8-11-31-26(15-23)34-28(37)22-6-7-22/h1-5,8,11,14-15,17-18,20,22H,6-7,9-10,12-13,16,19H2,(H,32,36)(H,33,38)(H,31,34,37)
InChIKeySQXUZVAZCVIHFU-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.72
Rot. Bonds9

About N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide

N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (PubChem CID 164616181) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
PubChem CID164616181
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H32N6O3/c36-27(32-16-20-9-12-35(13-10-20)19-21-4-2-1-3-5-21)24-14-25(18-30-17-24)33-29(38)23-8-11-31-26(15-23)34-28(37)22-6-7-22/h1-5,8,11,14-15,17-18,20,22H,6-7,9-10,12-13,16,19H2,(H,32,36)(H,33,38)(H,31,34,37)
InChIKeySQXUZVAZCVIHFU-UHFFFAOYSA-N
XLogP3.72
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The IUPAC name of N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (CID 164616181) is N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The InChIKey is SQXUZVAZCVIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-27(32-16-20-9-12-35(13-10-20)19-21-4-2-1-3-5-21)24-14-25(18-30-17-24)33-29(38)23-8-11-31-26(15-23)34-28(37)22-6-7-22/h1-5,8,11,14-15,17-18,20,22H,6-7,9-10,12-13,16,19H2,(H,32,36)(H,33,38)(H,31,34,37).
What are the key properties of N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is sourced from PubChem (CID 164616181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).