2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one

C31H37N5O4 — CID 58919566

IUPAC2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one
SMILESCCOc1ccccc1N1C(=O)C2C=CC=CC2N=C1C(C)N1CCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C31H37N5O4/c1-3-39-28-11-7-6-10-27(28)36-30(33-26-9-5-4-8-25(26)31(36)38)22(2)34-16-18-35(19-17-34)29(37)21-40-24-14-12-23(20-32)13-15-24/h4-15,22,25-26H,3,16-21,32H2,1-2H3
InChIKeySCAZENYDLOYZGY-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.01
Rot. Bonds9

About 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one

2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one (PubChem CID 58919566) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one
PubChem CID58919566
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one
SMILESCCOc1ccccc1N1C(=O)C2C=CC=CC2N=C1C(C)N1CCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C31H37N5O4/c1-3-39-28-11-7-6-10-27(28)36-30(33-26-9-5-4-8-25(26)31(36)38)22(2)34-16-18-35(19-17-34)29(37)21-40-24-14-12-23(20-32)13-15-24/h4-15,22,25-26H,3,16-21,32H2,1-2H3
InChIKeySCAZENYDLOYZGY-UHFFFAOYSA-N
XLogP3.01
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one?
The IUPAC name of 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one (CID 58919566) is 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one is CCOc1ccccc1N1C(=O)C2C=CC=CC2N=C1C(C)N1CCN(C(=O)COc2ccc(CN)cc2)CC1.
What is the InChIKey of 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one?
The InChIKey is SCAZENYDLOYZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-3-39-28-11-7-6-10-27(28)36-30(33-26-9-5-4-8-25(26)31(36)38)22(2)34-16-18-35(19-17-34)29(37)21-40-24-14-12-23(20-32)13-15-24/h4-15,22,25-26H,3,16-21,32H2,1-2H3.
What are the key properties of 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one?
2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one has a molecular weight of 543.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[4-(aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one is sourced from PubChem (CID 58919566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).