N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C27H32N8O4 — CID 166626372

IUPACN-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CC(=O)c5cccnn5)[C@@H]5N=C(N)C[C@@]54[C@@H]3O)cccc21
InChIInChI=1S/C27H32N8O4/c1-26(2)8-10-39-21-14(5-3-6-15(21)26)24(38)31-18-13-35-25(29)32-17(11-19(36)16-7-4-9-30-34-16)22-27(35,23(18)37)12-20(28)33-22/h3-7,9,17-18,22-23,37H,8,10-13H2,1-2H3,(H2,28,33)(H2,29,32)(H,31,38)/t17-,18?,22-,23+,27-/m0/s1
InChIKeyJGTIAZHPRMHBGB-LMQXMZFPSA-N
MW532.61 g/mol
LogP0.15
Rot. Bonds5

About N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 166626372) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID166626372
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC NameN-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CC(=O)c5cccnn5)[C@@H]5N=C(N)C[C@@]54[C@@H]3O)cccc21
InChIInChI=1S/C27H32N8O4/c1-26(2)8-10-39-21-14(5-3-6-15(21)26)24(38)31-18-13-35-25(29)32-17(11-19(36)16-7-4-9-30-34-16)22-27(35,23(18)37)12-20(28)33-22/h3-7,9,17-18,22-23,37H,8,10-13H2,1-2H3,(H2,28,33)(H2,29,32)(H,31,38)/t17-,18?,22-,23+,27-/m0/s1
InChIKeyJGTIAZHPRMHBGB-LMQXMZFPSA-N
XLogP0.15
TPSA181.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 166626372) is N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CC(=O)c5cccnn5)[C@@H]5N=C(N)C[C@@]54[C@@H]3O)cccc21.
What is the InChIKey of N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is JGTIAZHPRMHBGB-LMQXMZFPSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-26(2)8-10-39-21-14(5-3-6-15(21)26)24(38)31-18-13-35-25(29)32-17(11-19(36)16-7-4-9-30-34-16)22-27(35,23(18)37)12-20(28)33-22/h3-7,9,17-18,22-23,37H,8,10-13H2,1-2H3,(H2,28,33)(H2,29,32)(H,31,38)/t17-,18?,22-,23+,27-/m0/s1.
What are the key properties of N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,12R)-3,8-diamino-12-hydroxy-6-(2-oxo-2-pyridazin-3-ylethyl)-4,7,9-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-11-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 166626372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).