6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide

C30H48N8O2 — CID 155532811

IUPAC6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN1CCCC1
InChIInChI=1S/C30H48N8O2/c1-35-12-8-16-38(20-19-35)30-33-26-21-25(29(39)31-11-4-5-13-37-14-6-7-15-37)27(40-3)22-24(26)28(34-30)32-23-9-17-36(2)18-10-23/h21-23H,4-20H2,1-3H3,(H,31,39)(H,32,33,34)
InChIKeyMRQMOXGQRGTYHW-UHFFFAOYSA-N
MW552.77 g/mol
LogP2.89
Rot. Bonds10

About 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide (PubChem CID 155532811) has the molecular formula C30H48N8O2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide
PubChem CID155532811
Molecular FormulaC30H48N8O2
Molecular Weight552.77 g/mol
Exact Mass552.39
IUPAC Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN1CCCC1
InChIInChI=1S/C30H48N8O2/c1-35-12-8-16-38(20-19-35)30-33-26-21-25(29(39)31-11-4-5-13-37-14-6-7-15-37)27(40-3)22-24(26)28(34-30)32-23-9-17-36(2)18-10-23/h21-23H,4-20H2,1-3H3,(H,31,39)(H,32,33,34)
InChIKeyMRQMOXGQRGTYHW-UHFFFAOYSA-N
XLogP2.89
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide?
The IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide (CID 155532811) is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide.
What is the SMILES notation for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide?
The canonical SMILES for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide?
The InChIKey is MRQMOXGQRGTYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O2/c1-35-12-8-16-38(20-19-35)30-33-26-21-25(29(39)31-11-4-5-13-37-14-6-7-15-37)27(40-3)22-24(26)28(34-30)32-23-9-17-36(2)18-10-23/h21-23H,4-20H2,1-3H3,(H,31,39)(H,32,33,34).
What are the key properties of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide?
6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide has a molecular weight of 552.77 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide is sourced from PubChem (CID 155532811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).