N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C24H40N6O — CID 118422385

IUPACN-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4=CCCN4)N3)CC2)CC1
InChIInChI=1S/C24H40N6O/c1-19(2)28-14-9-21(10-15-28)29-12-5-13-30(17-16-29)23-8-3-7-22(27-23)24(31)26-18-20-6-4-11-25-20/h3,6-8,19,21,23,25,27H,4-5,9-18H2,1-2H3,(H,26,31)
InChIKeyQDFUDSQTRVWQAB-UHFFFAOYSA-N
MW428.63 g/mol
LogP1.23
Rot. Bonds6

About N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422385) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422385
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC NameN-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4=CCCN4)N3)CC2)CC1
InChIInChI=1S/C24H40N6O/c1-19(2)28-14-9-21(10-15-28)29-12-5-13-30(17-16-29)23-8-3-7-22(27-23)24(31)26-18-20-6-4-11-25-20/h3,6-8,19,21,23,25,27H,4-5,9-18H2,1-2H3,(H,26,31)
InChIKeyQDFUDSQTRVWQAB-UHFFFAOYSA-N
XLogP1.23
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422378
2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide
CID 118422381
N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422391
N-(cyclopropylmethyl)-2-[4-[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422506
N-(cyclopropylmethyl)-2-[4-[1-(2-fluorocyclopentyl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422514
1-(1-Cyclopentylpiperidin-4-yl)-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 71863025
N-[3-(1,2-dihydroimidazol-3-yl)propyl]-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422373
2-[4-(1-Propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422384
N-(3-hydroxypropyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422386
1-[2-[4-(1-Propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one
CID 118422415
2-[4-(1-aminopiperidin-4-yl)-1,4-diazepan-1-yl]-N-(1,2-dihydropyridin-5-ylmethyl)-1,2-dihydropyridine-6-carboxamide
CID 118422417
N-(cyclopropylmethyl)-5-methyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422419

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422385) is N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4=CCCN4)N3)CC2)CC1.
What is the InChIKey of N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is QDFUDSQTRVWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-19(2)28-14-9-21(10-15-28)29-12-5-13-30(17-16-29)23-8-3-7-22(27-23)24(31)26-18-20-6-4-11-25-20/h3,6-8,19,21,23,25,27H,4-5,9-18H2,1-2H3,(H,26,31).
What are the key properties of N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 428.63 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).