4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid

C30H29ClN4O5 — CID 118573671

IUPAC4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1CCCCNC(=O)O
InChIInChI=1S/C30H29ClN4O5/c1-18(33-30(39)40-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23)27-34-25-14-8-13-24(31)26(25)28(36)35(27)16-7-6-15-32-29(37)38/h2-5,8-14,18,23,32H,6-7,15-17H2,1H3,(H,33,39)(H,37,38)
InChIKeyWMGFWHHDXJPMRS-UHFFFAOYSA-N
MW561.04 g/mol
LogP5.70
Rot. Bonds9

About 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid

4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid (PubChem CID 118573671) has the molecular formula C30H29ClN4O5 and a molecular weight of 561.04 g/mol. Its IUPAC name is 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
PubChem CID118573671
Molecular FormulaC30H29ClN4O5
Molecular Weight561.04 g/mol
Exact Mass560.18
IUPAC Name4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1CCCCNC(=O)O
InChIInChI=1S/C30H29ClN4O5/c1-18(33-30(39)40-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23)27-34-25-14-8-13-24(31)26(25)28(36)35(27)16-7-6-15-32-29(37)38/h2-5,8-14,18,23,32H,6-7,15-17H2,1H3,(H,33,39)(H,37,38)
InChIKeyWMGFWHHDXJPMRS-UHFFFAOYSA-N
XLogP5.70
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118584118
9H-fluoren-9-ylmethyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]carbamate
CID 71030032
3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118573646
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 118578130
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid?
The IUPAC name of 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid (CID 118573671) is 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid.
What is the SMILES notation for 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid?
The canonical SMILES for 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1CCCCNC(=O)O.
What is the InChIKey of 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid?
The InChIKey is WMGFWHHDXJPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O5/c1-18(33-30(39)40-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23)27-34-25-14-8-13-24(31)26(25)28(36)35(27)16-7-6-15-32-29(37)38/h2-5,8-14,18,23,32H,6-7,15-17H2,1H3,(H,33,39)(H,37,38).
What are the key properties of 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid?
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid has a molecular weight of 561.04 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid is sourced from PubChem (CID 118573671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).