4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine

C43H70N2O — CID 167402028

About 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine

4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine (PubChem CID 167402028) has the molecular formula C43H70N2O and a molecular weight of 631.05 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
• PubChem CID: 167402028
• Molecular Formula: C43H70N2O
• Molecular Weight: 631.05 g/mol
• Exact Mass: 630.55
• IUPAC Name: 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
• SMILES: C1CCC(C2CCC3OC4C(CC(C5NC(C6CCC7CCCCC7C6)C6CC7CCCCC7C6N5)C5CCCCC54)C3C2)CC1
• InChI: InChI=1S/C43H70N2O/c1-2-10-26(11-3-1)29-20-21-39-35(23-29)36-25-37(33-16-8-9-17-34(33)42(36)46-39)43-44-40(31-19-18-27-12-4-5-13-28(27)22-31)38-24-30-14-6-7-15-32(30)41(38)45-43/h26-45H,1-25H2
• InChIKey: MRRFCOPQHLWMLB-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?

The IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine (CID 167402028) is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine.

What is the SMILES notation for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?

The canonical SMILES for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine is C1CCC(C2CCC3OC4C(CC(C5NC(C6CCC7CCCCC7C6)C6CC7CCCCC7C6N5)C5CCCCC54)C3C2)CC1.

What is the InChIKey of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?

The InChIKey is MRRFCOPQHLWMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O/c1-2-10-26(11-3-1)29-20-21-39-35(23-29)36-25-37(33-16-8-9-17-34(33)42(36)46-39)43-44-40(31-19-18-27-12-4-5-13-28(27)22-31)38-24-30-14-6-7-15-32(30)41(38)45-43/h26-45H,1-25H2.

What are the key properties of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?

4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine has a molecular weight of 631.05 g/mol, XLogP of 9.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(8-cyclohexyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 167402028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).