[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone

C22H36ClN5O — CID 142324989

IUPAC[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1
InChIInChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3
InChIKeyWUPTZZNSFITIAJ-UHFFFAOYSA-N
MW422.02 g/mol
LogP3.12
Rot. Bonds8

About [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone

[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone (PubChem CID 142324989) has the molecular formula C22H36ClN5O and a molecular weight of 422.02 g/mol. Its IUPAC name is [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
PubChem CID142324989
Molecular FormulaC22H36ClN5O
Molecular Weight422.02 g/mol
Exact Mass421.26
IUPAC Name[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1
InChIInChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3
InChIKeyWUPTZZNSFITIAJ-UHFFFAOYSA-N
XLogP3.12
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The IUPAC name of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone (CID 142324989) is [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone is CC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1.
What is the InChIKey of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The InChIKey is WUPTZZNSFITIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3.
What are the key properties of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone has a molecular weight of 422.02 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 142324989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).