3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione

C27H30N6O6 — CID 22923465

IUPAC3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione
SMILESCOc1cc2ncnc(N3CCC(n4c(=O)c5cc([N+](=O)[O-])ccc5n(CC(C)C)c4=O)CC3)c2cc1OC
InChIInChI=1S/C27H30N6O6/c1-16(2)14-31-22-6-5-18(33(36)37)11-20(22)26(34)32(27(31)35)17-7-9-30(10-8-17)25-19-12-23(38-3)24(39-4)13-21(19)28-15-29-25/h5-6,11-13,15-17H,7-10,14H2,1-4H3
InChIKeyIYTIKDMVQGFCTG-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.53
Rot. Bonds7

About 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione

3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione (PubChem CID 22923465) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione
PubChem CID22923465
Molecular FormulaC27H30N6O6
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione
SMILESCOc1cc2ncnc(N3CCC(n4c(=O)c5cc([N+](=O)[O-])ccc5n(CC(C)C)c4=O)CC3)c2cc1OC
InChIInChI=1S/C27H30N6O6/c1-16(2)14-31-22-6-5-18(33(36)37)11-20(22)26(34)32(27(31)35)17-7-9-30(10-8-17)25-19-12-23(38-3)24(39-4)13-21(19)28-15-29-25/h5-6,11-13,15-17H,7-10,14H2,1-4H3
InChIKeyIYTIKDMVQGFCTG-UHFFFAOYSA-N
XLogP3.53
TPSA134.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione?
The IUPAC name of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione (CID 22923465) is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione is COc1cc2ncnc(N3CCC(n4c(=O)c5cc([N+](=O)[O-])ccc5n(CC(C)C)c4=O)CC3)c2cc1OC.
What is the InChIKey of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione?
The InChIKey is IYTIKDMVQGFCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-16(2)14-31-22-6-5-18(33(36)37)11-20(22)26(34)32(27(31)35)17-7-9-30(10-8-17)25-19-12-23(38-3)24(39-4)13-21(19)28-15-29-25/h5-6,11-13,15-17H,7-10,14H2,1-4H3.
What are the key properties of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione?
3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione has a molecular weight of 534.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-(2-methylpropyl)-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 22923465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).