tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate

C37H40Cl2N6O5 — CID 170972091

IUPACtert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C37H40Cl2N6O5/c1-20(2)30-19-43(36(48)50-37(3,4)5)9-10-44(30)35(47)32-27-8-7-21-12-31(49-6)28(22-11-23(34(40)46)18-41-17-22)16-29(21)33(27)45(42-32)26-14-24(38)13-25(39)15-26/h11-18,20,30H,7-10,19H2,1-6H3,(H2,40,46)/t30-/m1/s1
InChIKeyBNUCYZVNVFTKEW-SSEXGKCCSA-N
MW719.67 g/mol
LogP6.83
Rot. Bonds6

About tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate

tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 170972091) has the molecular formula C37H40Cl2N6O5 and a molecular weight of 719.67 g/mol. Its IUPAC name is tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID170972091
Molecular FormulaC37H40Cl2N6O5
Molecular Weight719.67 g/mol
Exact Mass718.24
IUPAC Nametert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C37H40Cl2N6O5/c1-20(2)30-19-43(36(48)50-37(3,4)5)9-10-44(30)35(47)32-27-8-7-21-12-31(49-6)28(22-11-23(34(40)46)18-41-17-22)16-29(21)33(27)45(42-32)26-14-24(38)13-25(39)15-26/h11-18,20,30H,7-10,19H2,1-6H3,(H2,40,46)/t30-/m1/s1
InChIKeyBNUCYZVNVFTKEW-SSEXGKCCSA-N
XLogP6.83
TPSA132.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.67
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate (CID 170972091) is tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is BNUCYZVNVFTKEW-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H40Cl2N6O5/c1-20(2)30-19-43(36(48)50-37(3,4)5)9-10-44(30)35(47)32-27-8-7-21-12-31(49-6)28(22-11-23(34(40)46)18-41-17-22)16-29(21)33(27)45(42-32)26-14-24(38)13-25(39)15-26/h11-18,20,30H,7-10,19H2,1-6H3,(H2,40,46)/t30-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 719.67 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 170972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).