carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate

C25H30N6O5 — CID 91254220

IUPACcarbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)OC(N)=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H30N6O5/c1-30(23-28-18-14-20(35-3)19(34-2)13-17(18)21(26)29-23)15-25(16-7-5-4-6-8-16)9-11-31(12-10-25)24(33)36-22(27)32/h4-8,13-14H,9-12,15H2,1-3H3,(H2,27,32)(H2,26,28,29)
InChIKeyLDJUVTVADPZGJI-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.91
Rot. Bonds6

About carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate

carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 91254220) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate
PubChem CID91254220
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Namecarbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)OC(N)=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H30N6O5/c1-30(23-28-18-14-20(35-3)19(34-2)13-17(18)21(26)29-23)15-25(16-7-5-4-6-8-16)9-11-31(12-10-25)24(33)36-22(27)32/h4-8,13-14H,9-12,15H2,1-3H3,(H2,27,32)(H2,26,28,29)
InChIKeyLDJUVTVADPZGJI-UHFFFAOYSA-N
XLogP2.91
TPSA146.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate (CID 91254220) is carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate is COc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)OC(N)=O)CC3)nc(N)c2cc1OC.
What is the InChIKey of carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is LDJUVTVADPZGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-30(23-28-18-14-20(35-3)19(34-2)13-17(18)21(26)29-23)15-25(16-7-5-4-6-8-16)9-11-31(12-10-25)24(33)36-22(27)32/h4-8,13-14H,9-12,15H2,1-3H3,(H2,27,32)(H2,26,28,29).
What are the key properties of carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate?
carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 91254220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).