9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C58H98N6 — CID 140888633

IUPAC9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2NC(C3CCCC(C4CCC(N5C6CCCCC6C6C7C8CCCCC8N(C8CCC(C9CCCC(C%10NCC%11CCCCC%11N%10)C9)CC8)C7CCC65)CC4)C3)NCC2C1
InChIInChI=1S/C58H98N6/c1-5-19-49-43(11-1)35-59-57(61-49)41-15-9-13-39(33-41)37-23-27-45(28-24-37)63-51-21-7-3-17-47(51)55-53(63)31-32-54-56(55)48-18-4-8-22-52(48)64(54)46-29-25-38(26-30-46)40-14-10-16-42(34-40)58-60-36-44-12-2-6-20-50(44)62-58/h37-62H,1-36H2
InChIKeyWBGANXPOTSOEAA-UHFFFAOYSA-N
MW879.46 g/mol
LogP11.38
Rot. Bonds6

About 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888633) has the molecular formula C58H98N6 and a molecular weight of 879.46 g/mol. Its IUPAC name is 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888633
Molecular FormulaC58H98N6
Molecular Weight879.46 g/mol
Exact Mass878.79
IUPAC Name9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2NC(C3CCCC(C4CCC(N5C6CCCCC6C6C7C8CCCCC8N(C8CCC(C9CCCC(C%10NCC%11CCCCC%11N%10)C9)CC8)C7CCC65)CC4)C3)NCC2C1
InChIInChI=1S/C58H98N6/c1-5-19-49-43(11-1)35-59-57(61-49)41-15-9-13-39(33-41)37-23-27-45(28-24-37)63-51-21-7-3-17-47(51)55-53(63)31-32-54-56(55)48-18-4-8-22-52(48)64(54)46-29-25-38(26-30-46)40-14-10-16-42(34-40)58-60-36-44-12-2-6-20-50(44)62-58/h37-62H,1-36H2
InChIKeyWBGANXPOTSOEAA-UHFFFAOYSA-N
XLogP11.38
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.46
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888633) is 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC2NC(C3CCCC(C4CCC(N5C6CCCCC6C6C7C8CCCCC8N(C8CCC(C9CCCC(C%10NCC%11CCCCC%11N%10)C9)CC8)C7CCC65)CC4)C3)NCC2C1.
What is the InChIKey of 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is WBGANXPOTSOEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98N6/c1-5-19-49-43(11-1)35-59-57(61-49)41-15-9-13-39(33-41)37-23-27-45(28-24-37)63-51-21-7-3-17-47(51)55-53(63)31-32-54-56(55)48-18-4-8-22-52(48)64(54)46-29-25-38(26-30-46)40-14-10-16-42(34-40)58-60-36-44-12-2-6-20-50(44)62-58/h37-62H,1-36H2.
What are the key properties of 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 879.46 g/mol, XLogP of 11.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).