(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C29H35N17O3 — CID 129300813

IUPAC(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3CCC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])C1CC1)C2
InChIInChI=1S/C29H35N17O3/c1-28(2,15-34-40-30)49-27(48)45-14-19-12-21(8-9-24(19)39-45)46(20-6-7-20)26(47)22-4-3-5-25-23(22)13-38-44(25)11-10-29(16-35-41-31,17-36-42-32)18-37-43-33/h3-5,13-14,20-21H,6-12,15-18H2,1-2H3
InChIKeyNIMZTHPCUJXUTC-UHFFFAOYSA-N
MW669.72 g/mol
LogP6.78
Rot. Bonds15

About (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate

(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 129300813) has the molecular formula C29H35N17O3 and a molecular weight of 669.72 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Name(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID129300813
Molecular FormulaC29H35N17O3
Molecular Weight669.72 g/mol
Exact Mass669.31
IUPAC Name(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3CCC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])C1CC1)C2
InChIInChI=1S/C29H35N17O3/c1-28(2,15-34-40-30)49-27(48)45-14-19-12-21(8-9-24(19)39-45)46(20-6-7-20)26(47)22-4-3-5-25-23(22)13-38-44(25)11-10-29(16-35-41-31,17-36-42-32)18-37-43-33/h3-5,13-14,20-21H,6-12,15-18H2,1-2H3
InChIKeyNIMZTHPCUJXUTC-UHFFFAOYSA-N
XLogP6.78
TPSA277.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 129300813) is (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1cnn3CCC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])C1CC1)C2.
What is the InChIKey of (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is NIMZTHPCUJXUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N17O3/c1-28(2,15-34-40-30)49-27(48)45-14-19-12-21(8-9-24(19)39-45)46(20-6-7-20)26(47)22-4-3-5-25-23(22)13-38-44(25)11-10-29(16-35-41-31,17-36-42-32)18-37-43-33/h3-5,13-14,20-21H,6-12,15-18H2,1-2H3.
What are the key properties of (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 669.72 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 129300813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).