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

C26H29ClN4O3 — CID 139805131

IUPACN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)nc1)NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C26H29ClN4O3/c27-21-4-5-23-24(14-21)34-22(18-33-23)17-30-11-7-19(8-12-30)15-29-26(32)13-20-3-6-25(28-16-20)31-9-1-2-10-31/h1-6,9-10,14,16,19,22H,7-8,11-13,15,17-18H2,(H,29,32)
InChIKeyVSMHZOOEMCMLAE-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.74
Rot. Bonds7

About 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

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 (PubChem CID 139805131) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide
PubChem CID139805131
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)nc1)NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1
InChIInChI=1S/C26H29ClN4O3/c27-21-4-5-23-24(14-21)34-22(18-33-23)17-30-11-7-19(8-12-30)15-29-26(32)13-20-3-6-25(28-16-20)31-9-1-2-10-31/h1-6,9-10,14,16,19,22H,7-8,11-13,15,17-18H2,(H,29,32)
InChIKeyVSMHZOOEMCMLAE-UHFFFAOYSA-N
XLogP3.74
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
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
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
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 23284834
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617
2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 123756541
(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
CID 92967979
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
CID 54463305

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]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(-n2cccc2)nc1)NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1.
What is the InChIKey of 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?
The InChIKey is VSMHZOOEMCMLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c27-21-4-5-23-24(14-21)34-22(18-33-23)17-30-11-7-19(8-12-30)15-29-26(32)13-20-3-6-25(28-16-20)31-9-1-2-10-31/h1-6,9-10,14,16,19,22H,7-8,11-13,15,17-18H2,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 481.00 g/mol, XLogP of 3.74, 7 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]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 139805131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).