tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate

C27H39N5O4 — CID 140576929

IUPACtert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate
SMILESCc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCN(CC(=O)N4CCOCC4)CC3)nc12
InChIInChI=1S/C27H39N5O4/c1-19-7-6-8-21-17-22(20(2)28-26(34)36-27(3,4)5)25(29-24(19)21)32-11-9-30(10-12-32)18-23(33)31-13-15-35-16-14-31/h6-8,17,20H,9-16,18H2,1-5H3,(H,28,34)/t20-/m0/s1
InChIKeyYUCOVSCTBAGLJM-FQEVSTJZSA-N
MW497.64 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate (PubChem CID 140576929) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate
PubChem CID140576929
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Nametert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate
SMILESCc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCN(CC(=O)N4CCOCC4)CC3)nc12
InChIInChI=1S/C27H39N5O4/c1-19-7-6-8-21-17-22(20(2)28-26(34)36-27(3,4)5)25(29-24(19)21)32-11-9-30(10-12-32)18-23(33)31-13-15-35-16-14-31/h6-8,17,20H,9-16,18H2,1-5H3,(H,28,34)/t20-/m0/s1
InChIKeyYUCOVSCTBAGLJM-FQEVSTJZSA-N
XLogP3.11
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate (CID 140576929) is tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate is Cc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCN(CC(=O)N4CCOCC4)CC3)nc12.
What is the InChIKey of tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate?
The InChIKey is YUCOVSCTBAGLJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-19-7-6-8-21-17-22(20(2)28-26(34)36-27(3,4)5)25(29-24(19)21)32-11-9-30(10-12-32)18-23(33)31-13-15-35-16-14-31/h6-8,17,20H,9-16,18H2,1-5H3,(H,28,34)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[8-methyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]quinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 140576929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).