N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide

C30H32N6O4S — CID 170972097

IUPACN-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(CCNC=O)C(C)(C)C)nn1-c1ccsc1)CC2
InChIInChI=1S/C30H32N6O4S/c1-30(2,3)35(9-8-32-17-37)29(39)26-22-6-5-18-12-25(40-4)23(19-11-20(28(31)38)15-33-14-19)13-24(18)27(22)36(34-26)21-7-10-41-16-21/h7,10-17H,5-6,8-9H2,1-4H3,(H2,31,38)(H,32,37)
InChIKeyYPTVSRXSQVEKBU-UHFFFAOYSA-N
MW572.69 g/mol
LogP3.86
Rot. Bonds9

About N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide

N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 170972097) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID170972097
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC NameN-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(CCNC=O)C(C)(C)C)nn1-c1ccsc1)CC2
InChIInChI=1S/C30H32N6O4S/c1-30(2,3)35(9-8-32-17-37)29(39)26-22-6-5-18-12-25(40-4)23(19-11-20(28(31)38)15-33-14-19)13-24(18)27(22)36(34-26)21-7-10-41-16-21/h7,10-17H,5-6,8-9H2,1-4H3,(H2,31,38)(H,32,37)
InChIKeyYPTVSRXSQVEKBU-UHFFFAOYSA-N
XLogP3.86
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 170972097) is N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(CCNC=O)C(C)(C)C)nn1-c1ccsc1)CC2.
What is the InChIKey of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is YPTVSRXSQVEKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-30(2,3)35(9-8-32-17-37)29(39)26-22-6-5-18-12-25(40-4)23(19-11-20(28(31)38)15-33-14-19)13-24(18)27(22)36(34-26)21-7-10-41-16-21/h7,10-17H,5-6,8-9H2,1-4H3,(H2,31,38)(H,32,37).
What are the key properties of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 170972097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).