tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate

C21H30N4O3 — CID 178023732

IUPACtert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate
SMILESC[C@@H](CC#Cc1cncc(CN2CCN(C)C(=O)C2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N4O3/c1-16(23-20(27)28-21(2,3)4)7-6-8-17-11-18(13-22-12-17)14-25-10-9-24(5)19(26)15-25/h11-13,16H,7,9-10,14-15H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyATKJQSQNUOEMGF-INIZCTEOSA-N
MW386.50 g/mol
LogP2.01
Rot. Bonds4

About tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate (PubChem CID 178023732) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate
PubChem CID178023732
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate
SMILESC[C@@H](CC#Cc1cncc(CN2CCN(C)C(=O)C2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N4O3/c1-16(23-20(27)28-21(2,3)4)7-6-8-17-11-18(13-22-12-17)14-25-10-9-24(5)19(26)15-25/h11-13,16H,7,9-10,14-15H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyATKJQSQNUOEMGF-INIZCTEOSA-N
XLogP2.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate 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

tert-butyl N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 64682865
tert-butyl N-[(2R)-hex-4-yn-2-yl]carbamate
CID 163670253
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylpent-4-ynoate;hydrochloride
CID 11313828
tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
CID 178023719
ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
CID 145363771
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[1-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)propan-2-yl]carbamate
CID 175178834
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
tert-butyl N-[1-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83980849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate (CID 178023732) is tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate is C[C@@H](CC#Cc1cncc(CN2CCN(C)C(=O)C2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate?
The InChIKey is ATKJQSQNUOEMGF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(23-20(27)28-21(2,3)4)7-6-8-17-11-18(13-22-12-17)14-25-10-9-24(5)19(26)15-25/h11-13,16H,7,9-10,14-15H2,1-5H3,(H,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate has a molecular weight of 386.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate is sourced from PubChem (CID 178023732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).