N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide

C29H46N6O2 — CID 151933583

IUPACN-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
SMILESCCCC(c1nc2ccc(N(C(=O)CC)C3CCN(C)CC3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H46N6O2/c1-7-10-26(33-18-20(4)30-21(5)19-33)28-31-25-12-11-23(17-24(25)29(37)34(28)9-3)35(27(36)8-2)22-13-15-32(6)16-14-22/h11-12,17,20-22,26,30H,7-10,13-16,18-19H2,1-6H3/t20-,21+,26?
InChIKeySZHUSUOZEXMBLR-CPLAMXDQSA-N
MW510.73 g/mol
LogP3.78
Rot. Bonds8

About N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide

N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 151933583) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID151933583
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC NameN-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
SMILESCCCC(c1nc2ccc(N(C(=O)CC)C3CCN(C)CC3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H46N6O2/c1-7-10-26(33-18-20(4)30-21(5)19-33)28-31-25-12-11-23(17-24(25)29(37)34(28)9-3)35(27(36)8-2)22-13-15-32(6)16-14-22/h11-12,17,20-22,26,30H,7-10,13-16,18-19H2,1-6H3/t20-,21+,26?
InChIKeySZHUSUOZEXMBLR-CPLAMXDQSA-N
XLogP3.78
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide (CID 151933583) is N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide is CCCC(c1nc2ccc(N(C(=O)CC)C3CCN(C)CC3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is SZHUSUOZEXMBLR-CPLAMXDQSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-7-10-26(33-18-20(4)30-21(5)19-33)28-31-25-12-11-23(17-24(25)29(37)34(28)9-3)35(27(36)8-2)22-13-15-32(6)16-14-22/h11-12,17,20-22,26,30H,7-10,13-16,18-19H2,1-6H3/t20-,21+,26?.
What are the key properties of N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide?
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 510.73 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 151933583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).