3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

C30H32N4O5 — CID 92656095

IUPAC3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESC[C@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C30H32N4O5/c1-21-8-5-6-16-32(21)27(35)20-33-26-18-23(28(36)31-15-14-22-9-3-2-4-10-22)12-13-25(26)29(37)34(30(33)38)19-24-11-7-17-39-24/h2-4,7,9-13,17-18,21H,5-6,8,14-16,19-20H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyNSDUGXRORWVNDX-NRFANRHFSA-N
MW528.61 g/mol
LogP3.18
Rot. Bonds8

About 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 92656095) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
PubChem CID92656095
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESC[C@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C30H32N4O5/c1-21-8-5-6-16-32(21)27(35)20-33-26-18-23(28(36)31-15-14-22-9-3-2-4-10-22)12-13-25(26)29(37)34(30(33)38)19-24-11-7-17-39-24/h2-4,7,9-13,17-18,21H,5-6,8,14-16,19-20H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyNSDUGXRORWVNDX-NRFANRHFSA-N
XLogP3.18
TPSA106.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 92656095) is 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is C[C@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The InChIKey is NSDUGXRORWVNDX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-21-8-5-6-16-32(21)27(35)20-33-26-18-23(28(36)31-15-14-22-9-3-2-4-10-22)12-13-25(26)29(37)34(30(33)38)19-24-11-7-17-39-24/h2-4,7,9-13,17-18,21H,5-6,8,14-16,19-20H2,1H3,(H,31,36)/t21-/m0/s1.
What are the key properties of 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 92656095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).