(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide

C29H28N4O — CID 27307319

IUPAC(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NN(c1ccccc1)c1ccccc1)c1nc3ccccc3nc12
InChIInChI=1S/C29H28N4O/c1-27(2)28(3)18-19-29(27,25-24(28)30-22-16-10-11-17-23(22)31-25)26(34)32-33(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17H,18-19H2,1-3H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyCHJOBZTUWJJCAQ-WDYNHAJCSA-N
MW448.57 g/mol
LogP5.83
Rot. Bonds4

About (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide

(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (PubChem CID 27307319) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.

Molecular Properties

Compound Name(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
PubChem CID27307319
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NN(c1ccccc1)c1ccccc1)c1nc3ccccc3nc12
InChIInChI=1S/C29H28N4O/c1-27(2)28(3)18-19-29(27,25-24(28)30-22-16-10-11-17-23(22)31-25)26(34)32-33(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17H,18-19H2,1-3H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyCHJOBZTUWJJCAQ-WDYNHAJCSA-N
XLogP5.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide with MolForge

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Related Compounds

(1R,12R)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 27307320
15,18,18-trimethyl-N',N'-diphenyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261463
12,15,15-trimethyl-N-phenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3159353
12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728782
12,15,15-trimethyl-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 4728814
(1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 98151555
N-(2,6-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5161943
(1R,12R)-12,15,15-trimethyl-N-(2-phenylethyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 2214665
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5156350
(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 6576834
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
12,15,15-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728763

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The IUPAC name of (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (CID 27307319) is (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.
What is the SMILES notation for (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The canonical SMILES for (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN(c1ccccc1)c1ccccc1)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The InChIKey is CHJOBZTUWJJCAQ-WDYNHAJCSA-N. The full InChI is InChI=1S/C29H28N4O/c1-27(2)28(3)18-19-29(27,25-24(28)30-22-16-10-11-17-23(22)31-25)26(34)32-33(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17H,18-19H2,1-3H3,(H,32,34)/t28-,29+/m1/s1.
What are the key properties of (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
(1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide has a molecular weight of 448.57 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-12,15,15-trimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 27307319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).