tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C29H35ClN6O6 — CID 164523522

IUPACtert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2cc(C)ccc21
InChIInChI=1S/C29H35ClN6O6/c1-18-8-9-21-19(15-18)7-6-11-29(21,25(37)41-5)16-22-23(36(39)40)24(33-26(30)32-22)34-13-14-35(20(17-34)10-12-31)27(38)42-28(2,3)4/h8-9,15,20H,6-7,10-11,13-14,16-17H2,1-5H3/t20-,29?/m0/s1
InChIKeyOPSKCNFWZFCMMX-OORIHMLWSA-N
MW599.09 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 164523522) has the molecular formula C29H35ClN6O6 and a molecular weight of 599.09 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID164523522
Molecular FormulaC29H35ClN6O6
Molecular Weight599.09 g/mol
Exact Mass598.23
IUPAC Nametert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2cc(C)ccc21
InChIInChI=1S/C29H35ClN6O6/c1-18-8-9-21-19(15-18)7-6-11-29(21,25(37)41-5)16-22-23(36(39)40)24(33-26(30)32-22)34-13-14-35(20(17-34)10-12-31)27(38)42-28(2,3)4/h8-9,15,20H,6-7,10-11,13-14,16-17H2,1-5H3/t20-,29?/m0/s1
InChIKeyOPSKCNFWZFCMMX-OORIHMLWSA-N
XLogP4.68
TPSA151.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.09
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523467
(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175753039
4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
CID 175251806
methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 164523428
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175454053
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
CID 167122795
2-[4-(2'-methoxy-7-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122907
tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175251855
tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092976
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[[2-[3-(dimethylamino)azetidin-1-yl]-8-methoxy-3-nitro-1,7-naphthyridin-4-yl]amino]piperidine-1-carboxylate
CID 165172442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 164523522) is tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COC(=O)C1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2cc(C)ccc21.
What is the InChIKey of tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is OPSKCNFWZFCMMX-OORIHMLWSA-N. The full InChI is InChI=1S/C29H35ClN6O6/c1-18-8-9-21-19(15-18)7-6-11-29(21,25(37)41-5)16-22-23(36(39)40)24(33-26(30)32-22)34-13-14-35(20(17-34)10-12-31)27(38)42-28(2,3)4/h8-9,15,20H,6-7,10-11,13-14,16-17H2,1-5H3/t20-,29?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 599.09 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164523522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).