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

C30H28ClN5O5 — CID 118578130

IUPAC[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(n2c(CCNC(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)C1
InChIInChI=1S/C30H28ClN5O5/c31-24-10-5-11-25-27(24)28(37)36(35-15-13-18(16-35)33-29(38)39)26(34-25)12-14-32-30(40)41-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-11,18,23,33H,12-17H2,(H,32,40)(H,38,39)
InChIKeyMDZMXULAMFYUGF-UHFFFAOYSA-N
MW574.04 g/mol
LogP4.11
Rot. Bonds7

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

[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118578130) has the molecular formula C30H28ClN5O5 and a molecular weight of 574.04 g/mol. Its IUPAC name is [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID118578130
Molecular FormulaC30H28ClN5O5
Molecular Weight574.04 g/mol
Exact Mass573.18
IUPAC Name[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(n2c(CCNC(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)C1
InChIInChI=1S/C30H28ClN5O5/c31-24-10-5-11-25-27(24)28(37)36(35-15-13-18(16-35)33-29(38)39)26(34-25)12-14-32-30(40)41-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-11,18,23,33H,12-17H2,(H,32,40)(H,38,39)
InChIKeyMDZMXULAMFYUGF-UHFFFAOYSA-N
XLogP4.11
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.04
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461820
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170491945
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
9H-fluoren-9-ylmethyl N-[2-(tetrazol-1-yl)ethyl]carbamate
CID 25188524
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
(2,5-dioxopyrrolidin-1-yl) 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90136786

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid (CID 118578130) is [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(n2c(CCNC(=O)OCC3c4ccccc4-c4ccccc43)nc3cccc(Cl)c3c2=O)C1.
What is the InChIKey of [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is MDZMXULAMFYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O5/c31-24-10-5-11-25-27(24)28(37)36(35-15-13-18(16-35)33-29(38)39)26(34-25)12-14-32-30(40)41-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-11,18,23,33H,12-17H2,(H,32,40)(H,38,39).
What are the key properties of [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid?
[1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 574.04 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118578130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).