1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

C19H29N5O — CID 46988620

IUPAC1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C19H29N5O/c1-14-21-17-5-9-20-8-4-16(17)19(22-14)23-11-6-15(7-12-23)13-24-10-2-3-18(24)25/h15,20H,2-13H2,1H3
InChIKeyQRQMSTRTCWQIQY-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.31
Rot. Bonds3

About 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 46988620) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID46988620
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C19H29N5O/c1-14-21-17-5-9-20-8-4-16(17)19(22-14)23-11-6-15(7-12-23)13-24-10-2-3-18(24)25/h15,20H,2-13H2,1H3
InChIKeyQRQMSTRTCWQIQY-UHFFFAOYSA-N
XLogP1.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (CID 46988620) is 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is Cc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2.
What is the InChIKey of 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is QRQMSTRTCWQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-14-21-17-5-9-20-8-4-16(17)19(22-14)23-11-6-15(7-12-23)13-24-10-2-3-18(24)25/h15,20H,2-13H2,1H3.
What are the key properties of 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 343.48 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 46988620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).