1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

C20H33N5O — CID 50948783

IUPAC1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCN(C)CC2
InChIInChI=1S/C20H33N5O/c1-16-21-18-6-12-23(2)11-5-17(18)19(22-16)25-13-7-20(26,8-14-25)15-24-9-3-4-10-24/h26H,3-15H2,1-2H3
InChIKeyUEWBHVQALVTNSF-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.24
Rot. Bonds3

About 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 50948783) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
PubChem CID50948783
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCN(C)CC2
InChIInChI=1S/C20H33N5O/c1-16-21-18-6-12-23(2)11-5-17(18)19(22-16)25-13-7-20(26,8-14-25)15-24-9-3-4-10-24/h26H,3-15H2,1-2H3
InChIKeyUEWBHVQALVTNSF-UHFFFAOYSA-N
XLogP1.24
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 50948783) is 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is Cc1nc2c(c(N3CCC(O)(CN4CCCC4)CC3)n1)CCN(C)CC2.
What is the InChIKey of 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The InChIKey is UEWBHVQALVTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-16-21-18-6-12-23(2)11-5-17(18)19(22-16)25-13-7-20(26,8-14-25)15-24-9-3-4-10-24/h26H,3-15H2,1-2H3.
What are the key properties of 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 359.52 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 50948783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).