1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol

C20H26N4O2 — CID 72891406

IUPAC1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
SMILESCOc1ccc2c(c1)CCN(c1cc(N3CCC(O)CC3)ncn1)CC2
InChIInChI=1S/C20H26N4O2/c1-26-18-3-2-15-4-8-23(9-5-16(15)12-18)19-13-20(22-14-21-19)24-10-6-17(25)7-11-24/h2-3,12-14,17,25H,4-11H2,1H3
InChIKeyLSMQAZOLLYSROO-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.05
Rot. Bonds3

About 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol

1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol (PubChem CID 72891406) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
PubChem CID72891406
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
SMILESCOc1ccc2c(c1)CCN(c1cc(N3CCC(O)CC3)ncn1)CC2
InChIInChI=1S/C20H26N4O2/c1-26-18-3-2-15-4-8-23(9-5-16(15)12-18)19-13-20(22-14-21-19)24-10-6-17(25)7-11-24/h2-3,12-14,17,25H,4-11H2,1H3
InChIKeyLSMQAZOLLYSROO-UHFFFAOYSA-N
XLogP2.05
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol (CID 72891406) is 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol is COc1ccc2c(c1)CCN(c1cc(N3CCC(O)CC3)ncn1)CC2.
What is the InChIKey of 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is LSMQAZOLLYSROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-26-18-3-2-15-4-8-23(9-5-16(15)12-18)19-13-20(22-14-21-19)24-10-6-17(25)7-11-24/h2-3,12-14,17,25H,4-11H2,1H3.
What are the key properties of 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol?
1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 354.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 72891406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).