ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate

C32H38N4O4 — CID 125272785

IUPACethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
SMILESCCOC(=O)N=c1ccc2c3ccc(NC(=O)OCC)cc3c(-c3ccccc3)n(CCCN(CC)CC)c-2c1
InChIInChI=1S/C32H38N4O4/c1-5-35(6-2)19-12-20-36-29-22-25(34-32(38)40-8-4)16-18-27(29)26-17-15-24(33-31(37)39-7-3)21-28(26)30(36)23-13-10-9-11-14-23/h9-11,13-18,21-22H,5-8,12,19-20H2,1-4H3,(H,33,37)
InChIKeyDQIPLULBZCEFGJ-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.77
Rot. Bonds10

About ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate

ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate (PubChem CID 125272785) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
PubChem CID125272785
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Nameethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
SMILESCCOC(=O)N=c1ccc2c3ccc(NC(=O)OCC)cc3c(-c3ccccc3)n(CCCN(CC)CC)c-2c1
InChIInChI=1S/C32H38N4O4/c1-5-35(6-2)19-12-20-36-29-22-25(34-32(38)40-8-4)16-18-27(29)26-17-15-24(33-31(37)39-7-3)21-28(26)30(36)23-13-10-9-11-14-23/h9-11,13-18,21-22H,5-8,12,19-20H2,1-4H3,(H,33,37)
InChIKeyDQIPLULBZCEFGJ-UHFFFAOYSA-N
XLogP6.77
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate?
The IUPAC name of ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate (CID 125272785) is ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate.
What is the SMILES notation for ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate?
The canonical SMILES for ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate is CCOC(=O)N=c1ccc2c3ccc(NC(=O)OCC)cc3c(-c3ccccc3)n(CCCN(CC)CC)c-2c1.
What is the InChIKey of ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate?
The InChIKey is DQIPLULBZCEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-35(6-2)19-12-20-36-29-22-25(34-32(38)40-8-4)16-18-27(29)26-17-15-24(33-31(37)39-7-3)21-28(26)30(36)23-13-10-9-11-14-23/h9-11,13-18,21-22H,5-8,12,19-20H2,1-4H3,(H,33,37).
What are the key properties of ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate?
ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate has a molecular weight of 542.68 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate is sourced from PubChem (CID 125272785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).