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

C39H64N2O — CID 167402245

IUPAC4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
SMILESC1CCC(C2CC3OC4C(C5NC(C6CCCCC6)C6CC7CCCCC7C6N5)CCCC4C3C3CCCCC23)CC1
InChIInChI=1S/C39H64N2O/c1-3-12-24(13-4-1)32-23-34-35(29-19-10-9-18-28(29)32)30-20-11-21-31(38(30)42-34)39-40-36(25-14-5-2-6-15-25)33-22-26-16-7-8-17-27(26)37(33)41-39/h24-41H,1-23H2
InChIKeyPHPVASOJGHTMEB-UHFFFAOYSA-N
MW576.95 g/mol
LogP8.86
Rot. Bonds3

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

4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine (PubChem CID 167402245) has the molecular formula C39H64N2O and a molecular weight of 576.95 g/mol. Its IUPAC name is 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
PubChem CID167402245
Molecular FormulaC39H64N2O
Molecular Weight576.95 g/mol
Exact Mass576.50
IUPAC Name4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
SMILESC1CCC(C2CC3OC4C(C5NC(C6CCCCC6)C6CC7CCCCC7C6N5)CCCC4C3C3CCCCC23)CC1
InChIInChI=1S/C39H64N2O/c1-3-12-24(13-4-1)32-23-34-35(29-19-10-9-18-28(29)32)30-20-11-21-31(38(30)42-34)39-40-36(25-14-5-2-6-15-25)33-22-26-16-7-8-17-27(26)37(33)41-39/h24-41H,1-23H2
InChIKeyPHPVASOJGHTMEB-UHFFFAOYSA-N
XLogP8.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexyl-2-[5-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine
CID 167402673
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
2-[8-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-5-yl]-4,6-dicyclohexyl-1,3,5-triazinane
CID 167402747
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-5-yl]-6-cyclohexyl-1,3,5-triazinane
CID 167402194
2-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-4-yl)-4-cyclohexyl-6-(10-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)-1,3,5-triazinane
CID 167402350
11-oxatetracyclo[7.5.0.02,7.010,12]tetradecane
CID 141144427
28-oxa-21-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosane
CID 174814413
(1R,2R,4S,8S)-tricyclo[6.1.0.02,4]nonane
CID 10964484
18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
CID 137398080
10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane
CID 166010175
16-cycloundecyl-2-azabicyclo[7.7.0]hexadecane
CID 137397804
3-cyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-amine
CID 118464317

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-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-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine (CID 167402245) is 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-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-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-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-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine is C1CCC(C2CC3OC4C(C5NC(C6CCCCC6)C6CC7CCCCC7C6N5)CCCC4C3C3CCCCC23)CC1.
What is the InChIKey of 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?
The InChIKey is PHPVASOJGHTMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O/c1-3-12-24(13-4-1)32-23-34-35(29-19-10-9-18-28(29)32)30-20-11-21-31(38(30)42-34)39-40-36(25-14-5-2-6-15-25)33-22-26-16-7-8-17-27(26)37(33)41-39/h24-41H,1-23H2.
What are the key properties of 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-yl)-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-indeno[1,2-d]pyrimidine?
4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-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 576.95 g/mol, XLogP of 8.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-(5-cyclohexyl-1,2,3,4,4a,5,6,6a,7a,8,9,10,11,11a,11b,11c-hexadecahydronaphtho[2,1-b][1]benzofuran-8-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 167402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).