[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride

C20H27Cl2N3O2 — CID 171686632

IUPAC[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Cl)N1CCC(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)CC1
InChIInChI=1S/C20H26ClN3O2.ClH/c21-18-4-2-1-3-17(18)20(26)23-10-7-14(8-11-23)19(25)24-12-9-15-5-6-16(13-24)22-15;/h1-4,14-16,22H,5-13H2;1H/t15-,16+;/m1./s1
InChIKeyYGCINCNDQAGCOW-RCPFAERMSA-N
MW412.36 g/mol
LogP2.97
Rot. Bonds2

About [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride

[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride (PubChem CID 171686632) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride
PubChem CID171686632
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Cl)N1CCC(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)CC1
InChIInChI=1S/C20H26ClN3O2.ClH/c21-18-4-2-1-3-17(18)20(26)23-10-7-14(8-11-23)19(25)24-12-9-15-5-6-16(13-24)22-15;/h1-4,14-16,22H,5-13H2;1H/t15-,16+;/m1./s1
InChIKeyYGCINCNDQAGCOW-RCPFAERMSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
[2-[(2-chlorophenyl)methoxy]phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638428
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 137345033
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride?
The IUPAC name of [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride (CID 171686632) is [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride?
The canonical SMILES for [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride is Cl.O=C(c1ccccc1Cl)N1CCC(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)CC1.
What is the InChIKey of [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride?
The InChIKey is YGCINCNDQAGCOW-RCPFAERMSA-N. The full InChI is InChI=1S/C20H26ClN3O2.ClH/c21-18-4-2-1-3-17(18)20(26)23-10-7-14(8-11-23)19(25)24-12-9-15-5-6-16(13-24)22-15;/h1-4,14-16,22H,5-13H2;1H/t15-,16+;/m1./s1.
What are the key properties of [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride?
[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride has a molecular weight of 412.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride is sourced from PubChem (CID 171686632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).