N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

C26H27N4O2S+ — CID 7051965

IUPACN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
SMILESCn1cc(C[NH+]2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)c2ccccc21
InChIInChI=1S/C26H26N4O2S/c1-28-14-19(20-5-2-3-6-23(20)28)16-29-12-17-11-18(15-29)22-9-8-21(26(32)30(22)13-17)27-25(31)24-7-4-10-33-24/h2-10,14,17-18H,11-13,15-16H2,1H3,(H,27,31)/p+1/t17-,18+/m0/s1
InChIKeyKKZCLYQSDYCVAS-ZWKOTPCHSA-O
MW459.60 g/mol
LogP2.86
Rot. Bonds4

About N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (PubChem CID 7051965) has the molecular formula C26H27N4O2S+ and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
PubChem CID7051965
Molecular FormulaC26H27N4O2S+
Molecular Weight459.60 g/mol
Exact Mass459.18
IUPAC NameN-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
SMILESCn1cc(C[NH+]2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)c2ccccc21
InChIInChI=1S/C26H26N4O2S/c1-28-14-19(20-5-2-3-6-23(20)28)16-29-12-17-11-18(15-29)22-9-8-21(26(32)30(22)13-17)27-25(31)24-7-4-10-33-24/h2-10,14,17-18H,11-13,15-16H2,1H3,(H,27,31)/p+1/t17-,18+/m0/s1
InChIKeyKKZCLYQSDYCVAS-ZWKOTPCHSA-O
XLogP2.86
TPSA60.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (CID 7051965) is N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is Cn1cc(C[NH+]2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)c2ccccc21.
What is the InChIKey of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
The InChIKey is KKZCLYQSDYCVAS-ZWKOTPCHSA-O. The full InChI is InChI=1S/C26H26N4O2S/c1-28-14-19(20-5-2-3-6-23(20)28)16-29-12-17-11-18(15-29)22-9-8-21(26(32)30(22)13-17)27-25(31)24-7-4-10-33-24/h2-10,14,17-18H,11-13,15-16H2,1H3,(H,27,31)/p+1/t17-,18+/m0/s1.
What are the key properties of N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?
N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).