tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate

C31H37ClN6O4 — CID 70111321

IUPACtert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CC(=O)N(Cc3ccc(C#N)c(N)c3)[C@@H](CN3CCOCC3)C2)cc2cc(Cl)ccc21
InChIInChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(40)38-25(14-23-13-24(32)6-7-28(23)38)17-36-19-26(18-35-8-10-41-11-9-35)37(29(39)20-36)16-21-4-5-22(15-33)27(34)12-21/h4-7,12-14,26H,8-11,16-20,34H2,1-3H3/t26-/m0/s1
InChIKeyHQGFXLZPMQZBDB-SANMLTNESA-N
MW593.13 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate

tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate (PubChem CID 70111321) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate
PubChem CID70111321
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Nametert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CC(=O)N(Cc3ccc(C#N)c(N)c3)[C@@H](CN3CCOCC3)C2)cc2cc(Cl)ccc21
InChIInChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(40)38-25(14-23-13-24(32)6-7-28(23)38)17-36-19-26(18-35-8-10-41-11-9-35)37(29(39)20-36)16-21-4-5-22(15-33)27(34)12-21/h4-7,12-14,26H,8-11,16-20,34H2,1-3H3/t26-/m0/s1
InChIKeyHQGFXLZPMQZBDB-SANMLTNESA-N
XLogP4.08
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
CID 20691432
tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
CID 46201469
diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate
CID 21192552
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
CID 67013567
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768793
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate (CID 70111321) is tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(CN2CC(=O)N(Cc3ccc(C#N)c(N)c3)[C@@H](CN3CCOCC3)C2)cc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate?
The InChIKey is HQGFXLZPMQZBDB-SANMLTNESA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-31(2,3)42-30(40)38-25(14-23-13-24(32)6-7-28(23)38)17-36-19-26(18-35-8-10-41-11-9-35)37(29(39)20-36)16-21-4-5-22(15-33)27(34)12-21/h4-7,12-14,26H,8-11,16-20,34H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate?
tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate has a molecular weight of 593.13 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-4-[(3-amino-4-cyanophenyl)methyl]-3-(morpholin-4-ylmethyl)-5-oxopiperazin-1-yl]methyl]-5-chloroindole-1-carboxylate is sourced from PubChem (CID 70111321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).