N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide

C25H27ClN4O3 — CID 21220987

IUPACN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
SMILESO=C(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(-n2cccc2)nc1
InChIInChI=1S/C25H27ClN4O3/c26-20-4-5-22-23(13-20)33-21(17-32-22)16-29-11-7-18(8-12-29)14-28-25(31)19-3-6-24(27-15-19)30-9-1-2-10-30/h1-6,9-10,13,15,18,21H,7-8,11-12,14,16-17H2,(H,28,31)
InChIKeyQBGQAEMEBMEYHW-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.81
Rot. Bonds6

About N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide (PubChem CID 21220987) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
PubChem CID21220987
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
SMILESO=C(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(-n2cccc2)nc1
InChIInChI=1S/C25H27ClN4O3/c26-20-4-5-22-23(13-20)33-21(17-32-22)16-29-11-7-18(8-12-29)14-28-25(31)19-3-6-24(27-15-19)30-9-1-2-10-30/h1-6,9-10,13,15,18,21H,7-8,11-12,14,16-17H2,(H,28,31)
InChIKeyQBGQAEMEBMEYHW-UHFFFAOYSA-N
XLogP3.81
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide
CID 139805131
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23284832
2-(2-amino-3-pyridinyl)-N-[[1-[[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 139805149
(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
CID 92967979
N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide
CID 67634105
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 23284834
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
N-(cyclopropylmethyl)-6-imidazol-1-ylpyridine-3-carboxamide
CID 47152532
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 123756541

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide (CID 21220987) is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide is O=C(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(-n2cccc2)nc1.
What is the InChIKey of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide?
The InChIKey is QBGQAEMEBMEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c26-20-4-5-22-23(13-20)33-21(17-32-22)16-29-11-7-18(8-12-29)14-28-25(31)19-3-6-24(27-15-19)30-9-1-2-10-30/h1-6,9-10,13,15,18,21H,7-8,11-12,14,16-17H2,(H,28,31).
What are the key properties of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide?
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 21220987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).