(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole

C54H80N12 — CID 139156508

IUPAC(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21.CC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21
InChIInChI=1S/2C27H40N6/c2*1-16(2)20-10-8-18(5)22-14-32(29-24(20)22)27(26-28-12-13-31(26)7)33-15-23-19(6)9-11-21(17(3)4)25(23)30-33/h2*12-21,27H,8-11H2,1-7H3/t2*18-,19-,20-,21-/m11/s1
InChIKeyDPYZKQKOFUPBNE-PJKVXIFRSA-N
MW897.32 g/mol
LogP12.36
Rot. Bonds10

About (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole

(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 139156508) has the molecular formula C54H80N12 and a molecular weight of 897.32 g/mol. Its IUPAC name is (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID139156508
Molecular FormulaC54H80N12
Molecular Weight897.32 g/mol
Exact Mass896.66
IUPAC Name(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21.CC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21
InChIInChI=1S/2C27H40N6/c2*1-16(2)20-10-8-18(5)22-14-32(29-24(20)22)27(26-28-12-13-31(26)7)33-15-23-19(6)9-11-21(17(3)4)25(23)30-33/h2*12-21,27H,8-11H2,1-7H3/t2*18-,19-,20-,21-/m11/s1
InChIKeyDPYZKQKOFUPBNE-PJKVXIFRSA-N
XLogP12.36
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.32
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole (CID 139156508) is (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole is CC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21.CC(C)[C@H]1CC[C@@H](C)c2cn(C(c3nccn3C)n3cc4c(n3)[C@@H](C(C)C)CC[C@H]4C)nc21.
What is the InChIKey of (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is DPYZKQKOFUPBNE-PJKVXIFRSA-N. The full InChI is InChI=1S/2C27H40N6/c2*1-16(2)20-10-8-18(5)22-14-32(29-24(20)22)27(26-28-12-13-31(26)7)33-15-23-19(6)9-11-21(17(3)4)25(23)30-33/h2*12-21,27H,8-11H2,1-7H3/t2*18-,19-,20-,21-/m11/s1.
What are the key properties of (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole?
(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 897.32 g/mol, XLogP of 12.36, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 139156508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).