4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C26H30ClN5O4 — CID 19968371

IUPAC4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCn2c(C)nc3ccccc3c2=O)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C26H30ClN5O4/c1-15-29-20-6-4-3-5-16(20)26(34)32(15)11-10-31-9-7-21(22(14-31)35-2)30-25(33)18-13-19(27)23(28)17-8-12-36-24(17)18/h3-6,13,21-22H,7-12,14,28H2,1-2H3,(H,30,33)
InChIKeyKBLCKBRJBSTSPC-UHFFFAOYSA-N
MW512.01 g/mol
LogP2.39
Rot. Bonds6

About 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 19968371) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID19968371
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCn2c(C)nc3ccccc3c2=O)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C26H30ClN5O4/c1-15-29-20-6-4-3-5-16(20)26(34)32(15)11-10-31-9-7-21(22(14-31)35-2)30-25(33)18-13-19(27)23(28)17-8-12-36-24(17)18/h3-6,13,21-22H,7-12,14,28H2,1-2H3,(H,30,33)
InChIKeyKBLCKBRJBSTSPC-UHFFFAOYSA-N
XLogP2.39
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 19968371) is 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COC1CN(CCn2c(C)nc3ccccc3c2=O)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2.
What is the InChIKey of 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is KBLCKBRJBSTSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-15-29-20-6-4-3-5-16(20)26(34)32(15)11-10-31-9-7-21(22(14-31)35-2)30-25(33)18-13-19(27)23(28)17-8-12-36-24(17)18/h3-6,13,21-22H,7-12,14,28H2,1-2H3,(H,30,33).
What are the key properties of 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 19968371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).