tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C29H37N5O4 — CID 177173250

IUPACtert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(N3CCC(CO)C3)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)33-13-11-32(12-14-33)27-8-5-21(17-30-27)24-16-26(34-10-9-20(18-34)19-35)23-7-6-22(37-4)15-25(23)31-24/h5-8,15-17,20,35H,9-14,18-19H2,1-4H3
InChIKeyRHQVDDZZFVNORF-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 177173250) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID177173250
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(N3CCC(CO)C3)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)33-13-11-32(12-14-33)27-8-5-21(17-30-27)24-16-26(34-10-9-20(18-34)19-35)23-7-6-22(37-4)15-25(23)31-24/h5-8,15-17,20,35H,9-14,18-19H2,1-4H3
InChIKeyRHQVDDZZFVNORF-UHFFFAOYSA-N
XLogP4.18
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate 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

[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 6-[2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]quinolin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 177173370
N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172504
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172655
tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
CID 177172770
4-(3-methoxypyrrolidin-1-yl)-N,N-dimethyl-2-(6-piperazin-1-yl-3-pyridinyl)quinolin-7-amine
CID 177174244
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 177173250) is tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is COc1ccc2c(N3CCC(CO)C3)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc2c1.
What is the InChIKey of tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RHQVDDZZFVNORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)33-13-11-32(12-14-33)27-8-5-21(17-30-27)24-16-26(34-10-9-20(18-34)19-35)23-7-6-22(37-4)15-25(23)31-24/h5-8,15-17,20,35H,9-14,18-19H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 177173250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).