ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate

C24H30ClN5O4 — CID 58864172

IUPACethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCC[C@H](NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C24H30ClN5O4/c1-2-34-22(31)16-30-10-4-3-5-19(23(30)32)27-24(33)29-13-11-28(12-14-29)21-8-9-26-20-15-17(25)6-7-18(20)21/h6-9,15,19H,2-5,10-14,16H2,1H3,(H,27,33)/t19-/m0/s1
InChIKeyUQQILIVDMWVRJK-IBGZPJMESA-N
MW487.99 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate

ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate (PubChem CID 58864172) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
PubChem CID58864172
Molecular FormulaC24H30ClN5O4
Molecular Weight487.99 g/mol
Exact Mass487.20
IUPAC Nameethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCC[C@H](NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C1=O
InChIInChI=1S/C24H30ClN5O4/c1-2-34-22(31)16-30-10-4-3-5-19(23(30)32)27-24(33)29-13-11-28(12-14-29)21-8-9-26-20-15-17(25)6-7-18(20)21/h6-9,15,19H,2-5,10-14,16H2,1H3,(H,27,33)/t19-/m0/s1
InChIKeyUQQILIVDMWVRJK-IBGZPJMESA-N
XLogP2.66
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10050604
ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
CID 133346351
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-4-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10436282
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10391531
4-(7-chloroquinolin-4-yl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazine-1-carboxamide
CID 58864149
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
CID 10480006
3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
CID 21101601
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
CID 10438408
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10370483
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-(dipropylamino)ethanone
CID 134130907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate (CID 58864172) is ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate is CCOC(=O)CN1CCCC[C@H](NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)C1=O.
What is the InChIKey of ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate?
The InChIKey is UQQILIVDMWVRJK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-2-34-22(31)16-30-10-4-3-5-19(23(30)32)27-24(33)29-13-11-28(12-14-29)21-8-9-26-20-15-17(25)6-7-18(20)21/h6-9,15,19H,2-5,10-14,16H2,1H3,(H,27,33)/t19-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate?
ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate has a molecular weight of 487.99 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 58864172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).