(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile

C28H32N2O — CID 71456585

IUPAC(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile
SMILESCOc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)c3[nH]c4ccc(C#N)cc4c3C[C@]21C
InChIInChI=1S/C28H32N2O/c1-16(2)25-18-8-12-24-27(3,4)26-20(19-13-17(15-29)7-10-22(19)30-26)14-28(24,5)21(18)9-11-23(25)31-6/h7,9-11,13,16,24,30H,8,12,14H2,1-6H3/t24-,28+/m0/s1
InChIKeyFBSKXCQHYDGNTD-RBJSKKJNSA-N
MW412.58 g/mol
LogP6.53
Rot. Bonds2

About (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile

(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile (PubChem CID 71456585) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile.

Molecular Properties

Compound Name(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile
PubChem CID71456585
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile
SMILESCOc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)c3[nH]c4ccc(C#N)cc4c3C[C@]21C
InChIInChI=1S/C28H32N2O/c1-16(2)25-18-8-12-24-27(3,4)26-20(19-13-17(15-29)7-10-22(19)30-26)14-28(24,5)21(18)9-11-23(25)31-6/h7,9-11,13,16,24,30H,8,12,14H2,1-6H3/t24-,28+/m0/s1
InChIKeyFBSKXCQHYDGNTD-RBJSKKJNSA-N
XLogP6.53
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile?
The IUPAC name of (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile (CID 71456585) is (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile.
What is the SMILES notation for (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile?
The canonical SMILES for (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile is COc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)c3[nH]c4ccc(C#N)cc4c3C[C@]21C.
What is the InChIKey of (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile?
The InChIKey is FBSKXCQHYDGNTD-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H32N2O/c1-16(2)25-18-8-12-24-27(3,4)26-20(19-13-17(15-29)7-10-22(19)30-26)14-28(24,5)21(18)9-11-23(25)31-6/h7,9-11,13,16,24,30H,8,12,14H2,1-6H3/t24-,28+/m0/s1.
What are the key properties of (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile?
(1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile has a molecular weight of 412.58 g/mol, XLogP of 6.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-18-methoxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-carbonitrile is sourced from PubChem (CID 71456585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).