(10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine

C51H82N4 — CID 130349526

About (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine

(10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine (PubChem CID 130349526) has the molecular formula C51H82N4 and a molecular weight of 751.24 g/mol. Its IUPAC name is (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine
• PubChem CID: 130349526
• Molecular Formula: C51H82N4
• Molecular Weight: 751.24 g/mol
• Exact Mass: 750.65
• IUPAC Name: (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine
• SMILES: CC1C=CC(C2NC(NC3CCC(C4CCC5C(C4)C4CCCCC4N5C4CC=CCC4)CC3C3(C)CCCCC3)NC3C2CC(C)C2C=CCC[C@H]23)CC1
• InChI: InChI=1S/C51H82N4/c1-33-20-22-35(23-21-33)48-43-30-34(2)39-16-8-9-18-41(39)49(43)54-50(53-48)52-45-26-24-37(32-44(45)51(3)28-12-5-13-29-51)36-25-27-47-42(31-36)40-17-10-11-19-46(40)55(47)38-14-6-4-7-15-38/h4,6,8,16,20,22,33-50,52-54H,5,7,9-15,17-19,21,23-32H2,1-3H3/t33?,34?,35?,36?,37?,38?,39?,40?,41-,42?,43?,44?,45?,46?,47?,48?,49?,50?/m1/s1
• InChIKey: OWVKROSDWKYEFM-PCWNUERCSA-N
• XLogP: 11.15
• TPSA: 39.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.24
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine?

The IUPAC name of (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine (CID 130349526) is (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine is CC1C=CC(C2NC(NC3CCC(C4CCC5C(C4)C4CCCCC4N5C4CC=CCC4)CC3C3(C)CCCCC3)NC3C2CC(C)C2C=CCC[C@H]23)CC1.

What is the InChIKey of (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine?

The InChIKey is OWVKROSDWKYEFM-PCWNUERCSA-N. The full InChI is InChI=1S/C51H82N4/c1-33-20-22-35(23-21-33)48-43-30-34(2)39-16-8-9-18-41(39)49(43)54-50(53-48)52-45-26-24-37(32-44(45)51(3)28-12-5-13-29-51)36-25-27-47-42(31-36)40-17-10-11-19-46(40)55(47)38-14-6-4-7-15-38/h4,6,8,16,20,22,33-50,52-54H,5,7,9-15,17-19,21,23-32H2,1-3H3/t33?,34?,35?,36?,37?,38?,39?,40?,41-,42?,43?,44?,45?,46?,47?,48?,49?,50?/m1/s1.

What are the key properties of (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine?

(10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine has a molecular weight of 751.24 g/mol, XLogP of 11.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-N-[4-(9-cyclohex-3-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-2-(1-methylcyclohexyl)cyclohexyl]-6-methyl-4-(4-methylcyclohex-2-en-1-yl)-1,2,3,4,4a,5,6,6a,9,10,10a,10b-dodecahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 130349526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).