7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one

C30H35N3O7 — CID 155555746

IUPAC7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C30H35N3O7/c1-6-31(7-2)22-10-9-21-18-23(30(36)40-24(21)19-22)29(35)33-14-12-32(13-15-33)27(34)11-8-20-16-25(37-3)28(39-5)26(17-20)38-4/h8-11,16-19H,6-7,12-15H2,1-5H3/b11-8+
InChIKeyOHQNYKWHEBNVCB-DHZHZOJOSA-N
MW549.62 g/mol
LogP3.66
Rot. Bonds9

About 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one

7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 155555746) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID155555746
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Name7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C30H35N3O7/c1-6-31(7-2)22-10-9-21-18-23(30(36)40-24(21)19-22)29(35)33-14-12-32(13-15-33)27(34)11-8-20-16-25(37-3)28(39-5)26(17-20)38-4/h8-11,16-19H,6-7,12-15H2,1-5H3/b11-8+
InChIKeyOHQNYKWHEBNVCB-DHZHZOJOSA-N
XLogP3.66
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one (CID 155555746) is 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one is CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is OHQNYKWHEBNVCB-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-6-31(7-2)22-10-9-21-18-23(30(36)40-24(21)19-22)29(35)33-14-12-32(13-15-33)27(34)11-8-20-16-25(37-3)28(39-5)26(17-20)38-4/h8-11,16-19H,6-7,12-15H2,1-5H3/b11-8+.
What are the key properties of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?
7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 549.62 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 155555746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).