N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide

C26H32ClN5O5 — CID 58476827

IUPACN'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CCC(=O)c2nc3n(c(=O)c2O)CCN(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl
InChIInChI=1S/C26H32ClN5O5/c1-15-5-6-16(13-18(15)27)7-10-20(33)21-22(34)24(35)32-12-11-31(17-8-9-17)14-19(23(32)28-21)30(4)26(37)25(36)29(2)3/h5-6,13,17,19,34H,7-12,14H2,1-4H3
InChIKeyQEZVKNJYRQDTHG-UHFFFAOYSA-N
MW530.03 g/mol
LogP1.79
Rot. Bonds6

About N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide

N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 58476827) has the molecular formula C26H32ClN5O5 and a molecular weight of 530.03 g/mol. Its IUPAC name is N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
PubChem CID58476827
Molecular FormulaC26H32ClN5O5
Molecular Weight530.03 g/mol
Exact Mass529.21
IUPAC NameN'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CCC(=O)c2nc3n(c(=O)c2O)CCN(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl
InChIInChI=1S/C26H32ClN5O5/c1-15-5-6-16(13-18(15)27)7-10-20(33)21-22(34)24(35)32-12-11-31(17-8-9-17)14-19(23(32)28-21)30(4)26(37)25(36)29(2)3/h5-6,13,17,19,34H,7-12,14H2,1-4H3
InChIKeyQEZVKNJYRQDTHG-UHFFFAOYSA-N
XLogP1.79
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide (CID 58476827) is N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is Cc1ccc(CCC(=O)c2nc3n(c(=O)c2O)CCN(C2CC2)CC3N(C)C(=O)C(=O)N(C)C)cc1Cl.
What is the InChIKey of N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?
The InChIKey is QEZVKNJYRQDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O5/c1-15-5-6-16(13-18(15)27)7-10-20(33)21-22(34)24(35)32-12-11-31(17-8-9-17)14-19(23(32)28-21)30(4)26(37)25(36)29(2)3/h5-6,13,17,19,34H,7-12,14H2,1-4H3.
What are the key properties of N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide?
N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 530.03 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 58476827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).