9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C37H39N — CID 170231222

IUPAC9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3cccc(C)c3c3c(C45CC6CC(CC(C6)C4)C5)cc(/C=C\C)c1c32
InChIInChI=1S/C37H39N/c1-7-9-28-16-29(37-17-25-13-26(18-37)15-27(14-25)19-37)34-31-20(2)10-8-11-30(31)38-35-22(4)12-21(3)23(5)32(35)24(6)33(28)36(34)38/h7-12,16,25-27H,6,13-15,17-19H2,1-5H3/b9-7-
InChIKeyCLPOBNKOGKBYDN-CLFYSBASSA-N
MW497.73 g/mol
LogP9.26
Rot. Bonds2

About 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 170231222) has the molecular formula C37H39N and a molecular weight of 497.73 g/mol. Its IUPAC name is 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

Compound Name9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
PubChem CID170231222
Molecular FormulaC37H39N
Molecular Weight497.73 g/mol
Exact Mass497.31
IUPAC Name9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3cccc(C)c3c3c(C45CC6CC(CC(C6)C4)C5)cc(/C=C\C)c1c32
InChIInChI=1S/C37H39N/c1-7-9-28-16-29(37-17-25-13-26(18-37)15-27(14-25)19-37)34-31-20(2)10-8-11-30(31)38-35-22(4)12-21(3)23(5)32(35)24(6)33(28)36(34)38/h7-12,16,25-27H,6,13-15,17-19H2,1-5H3/b9-7-
InChIKeyCLPOBNKOGKBYDN-CLFYSBASSA-N
XLogP9.26
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The IUPAC name of 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 170231222) is 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.
What is the SMILES notation for 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The canonical SMILES for 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is C=c1c2c(C)c(C)cc(C)c2n2c3cccc(C)c3c3c(C45CC6CC(CC(C6)C4)C5)cc(/C=C\C)c1c32.
What is the InChIKey of 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The InChIKey is CLPOBNKOGKBYDN-CLFYSBASSA-N. The full InChI is InChI=1S/C37H39N/c1-7-9-28-16-29(37-17-25-13-26(18-37)15-27(14-25)19-37)34-31-20(2)10-8-11-30(31)38-35-22(4)12-21(3)23(5)32(35)24(6)33(28)36(34)38/h7-12,16,25-27H,6,13-15,17-19H2,1-5H3/b9-7-.
What are the key properties of 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 497.73 g/mol, XLogP of 9.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-adamantyl)-6,15,16,18-tetramethyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 170231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).