tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate

C26H32ClN5O2 — CID 156665611

IUPACtert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2c(C#N)c(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN5O2/c1-18-15-31(12-13-32(18)25(33)34-26(2,3)4)23-20-10-11-30(16-19-8-6-5-7-9-19)17-22(20)29-24(27)21(23)14-28/h5-9,18H,10-13,15-17H2,1-4H3/t18-/m0/s1
InChIKeySVFBXLYCUSEBML-SFHVURJKSA-N
MW482.03 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 156665611) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID156665611
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC Nametert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2c(C#N)c(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN5O2/c1-18-15-31(12-13-32(18)25(33)34-26(2,3)4)23-20-10-11-30(16-19-8-6-5-7-9-19)17-22(20)29-24(27)21(23)14-28/h5-9,18H,10-13,15-17H2,1-4H3/t18-/m0/s1
InChIKeySVFBXLYCUSEBML-SFHVURJKSA-N
XLogP4.61
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 156665590
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 155124592
benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129021433
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
CID 167080460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate (CID 156665611) is tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2c(C#N)c(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is SVFBXLYCUSEBML-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-18-15-31(12-13-32(18)25(33)34-26(2,3)4)23-20-10-11-30(16-19-8-6-5-7-9-19)17-22(20)29-24(27)21(23)14-28/h5-9,18H,10-13,15-17H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 482.03 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156665611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).