(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C20H22ClN3O2 — CID 55483122

IUPAC(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-18-3-4-19-16(11-18)10-17(14-26-19)20(25)24-8-6-23(7-9-24)13-15-2-1-5-22-12-15/h1-5,11-12,17H,6-10,13-14H2
InChIKeyUOUULYLPUPNDHS-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.63
Rot. Bonds3

About (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55483122) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID55483122
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-18-3-4-19-16(11-18)10-17(14-26-19)20(25)24-8-6-23(7-9-24)13-15-2-1-5-22-12-15/h1-5,11-12,17H,6-10,13-14H2
InChIKeyUOUULYLPUPNDHS-UHFFFAOYSA-N
XLogP2.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 8968322
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
6-chloro-N-[3-(pyridin-3-ylmethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55804721
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
N,N-bis[(3-chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 142251657
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 126775379

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 55483122) is (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(C1COc2ccc(Cl)cc2C1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UOUULYLPUPNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-18-3-4-19-16(11-18)10-17(14-26-19)20(25)24-8-6-23(7-9-24)13-15-2-1-5-22-12-15/h1-5,11-12,17H,6-10,13-14H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 371.87 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55483122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).