3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C29H33N7O2 — CID 143674716

IUPAC3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC1(C)CN(C(=O)c2ccnc(N3CCC(N4CCc5ccccc5NC4=O)CC3)c2)Cc2cncnc21
InChIInChI=1S/C29H33N7O2/c1-29(2)18-35(17-22-16-30-19-32-26(22)29)27(37)21-7-11-31-25(15-21)34-12-9-23(10-13-34)36-14-8-20-5-3-4-6-24(20)33-28(36)38/h3-7,11,15-16,19,23H,8-10,12-14,17-18H2,1-2H3,(H,33,38)
InChIKeyMYDDYNGYRDMKHV-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.86
Rot. Bonds3

About 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 143674716) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID143674716
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC1(C)CN(C(=O)c2ccnc(N3CCC(N4CCc5ccccc5NC4=O)CC3)c2)Cc2cncnc21
InChIInChI=1S/C29H33N7O2/c1-29(2)18-35(17-22-16-30-19-32-26(22)29)27(37)21-7-11-31-25(15-21)34-12-9-23(10-13-34)36-14-8-20-5-3-4-6-24(20)33-28(36)38/h3-7,11,15-16,19,23H,8-10,12-14,17-18H2,1-2H3,(H,33,38)
InChIKeyMYDDYNGYRDMKHV-UHFFFAOYSA-N
XLogP3.86
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 143674716) is 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CC1(C)CN(C(=O)c2ccnc(N3CCC(N4CCc5ccccc5NC4=O)CC3)c2)Cc2cncnc21.
What is the InChIKey of 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is MYDDYNGYRDMKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-29(2)18-35(17-22-16-30-19-32-26(22)29)27(37)21-7-11-31-25(15-21)34-12-9-23(10-13-34)36-14-8-20-5-3-4-6-24(20)33-28(36)38/h3-7,11,15-16,19,23H,8-10,12-14,17-18H2,1-2H3,(H,33,38).
What are the key properties of 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 511.63 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(8,8-dimethyl-5,7-dihydropyrido[4,3-d]pyrimidine-6-carbonyl)-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 143674716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).