1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C27H35ClN4O2 — CID 58018737

IUPAC1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(Cl)n4)CC3)noc12
InChIInChI=1S/C27H35ClN4O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3
InChIKeyZNUSOPNXJZQJRF-UHFFFAOYSA-N
MW483.06 g/mol
LogP5.57
Rot. Bonds10

About 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018737) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018737
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(Cl)n4)CC3)noc12
InChIInChI=1S/C27H35ClN4O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3
InChIKeyZNUSOPNXJZQJRF-UHFFFAOYSA-N
XLogP5.57
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018737) is 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(Cl)n4)CC3)noc12.
What is the InChIKey of 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is ZNUSOPNXJZQJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3.
What are the key properties of 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 483.06 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).