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

C45H74N2O — CID 167402673

IUPAC4-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
SMILESC1CCC(C2CCCC(C3CC4OC5C(C6NC(C7CCCCC7)C7CC8CCCCC8C7N6)CCCC5C4C4CCCCC34)C2)CC1
InChIInChI=1S/C45H74N2O/c1-3-13-28(14-4-1)30-18-11-19-31(25-30)38-27-40-41(35-22-10-9-21-34(35)38)36-23-12-24-37(44(36)48-40)45-46-42(29-15-5-2-6-16-29)39-26-32-17-7-8-20-33(32)43(39)47-45/h28-47H,1-27H2
InChIKeyXPISENKMHIQEHK-UHFFFAOYSA-N
MW659.10 g/mol
LogP10.66
Rot. Bonds4

About 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

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 (PubChem CID 167402673) has the molecular formula C45H74N2O and a molecular weight of 659.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167402673
Molecular FormulaC45H74N2O
Molecular Weight659.10 g/mol
Exact Mass658.58
IUPAC Name4-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
SMILESC1CCC(C2CCCC(C3CC4OC5C(C6NC(C7CCCCC7)C7CC8CCCCC8C7N6)CCCC5C4C4CCCCC34)C2)CC1
InChIInChI=1S/C45H74N2O/c1-3-13-28(14-4-1)30-18-11-19-31(25-30)38-27-40-41(35-22-10-9-21-34(35)38)36-23-12-24-37(44(36)48-40)45-46-42(29-15-5-2-6-16-29)39-26-32-17-7-8-20-33(32)43(39)47-45/h28-47H,1-27H2
InChIKeyXPISENKMHIQEHK-UHFFFAOYSA-N
XLogP10.66
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.10
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[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-(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
N-cyclohexyl-N-[4-[6-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-benzo[a]fluoren-9-yl]cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-amine
CID 171755049
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
2-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
CID 164666249
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-10-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,8b-dodecahydrobiphenylen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144809758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(C2CCCC(C3CC4OC5C(C6NC(C7CCCCC7)C7CC8CCCCC8C7N6)CCCC5C4C4CCCCC34)C2)CC1.
What is the InChIKey of 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?
The InChIKey is XPISENKMHIQEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N2O/c1-3-13-28(14-4-1)30-18-11-19-31(25-30)38-27-40-41(35-22-10-9-21-34(35)38)36-23-12-24-37(44(36)48-40)45-46-42(29-15-5-2-6-16-29)39-26-32-17-7-8-20-33(32)43(39)47-45/h28-47H,1-27H2.
What are the key properties of 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?
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 has a molecular weight of 659.10 g/mol, XLogP of 10.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167402673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).