(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one

C28H33NO — CID 126970750

IUPAC(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one
SMILESCC(C)[C@@]12CC[C@]3(C(=O)CC[C@@H](C)[C@]3(C)CC1)c1cc3c(cc12)[nH]c1ccccc13
InChIInChI=1S/C28H33NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,29H,9-14H2,1-4H3/t18-,26+,27+,28-/m1/s1
InChIKeyVENDDHANDFPFLV-YRVHMGLVSA-N
MW399.58 g/mol
LogP7.05
Rot. Bonds1

About (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one

(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one (PubChem CID 126970750) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one.

Molecular Properties

Compound Name(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one
PubChem CID126970750
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one
SMILESCC(C)[C@@]12CC[C@]3(C(=O)CC[C@@H](C)[C@]3(C)CC1)c1cc3c(cc12)[nH]c1ccccc13
InChIInChI=1S/C28H33NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,29H,9-14H2,1-4H3/t18-,26+,27+,28-/m1/s1
InChIKeyVENDDHANDFPFLV-YRVHMGLVSA-N
XLogP7.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one?
The IUPAC name of (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one (CID 126970750) is (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one.
What is the SMILES notation for (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one?
The canonical SMILES for (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one is CC(C)[C@@]12CC[C@]3(C(=O)CC[C@@H](C)[C@]3(C)CC1)c1cc3c(cc12)[nH]c1ccccc13.
What is the InChIKey of (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one?
The InChIKey is VENDDHANDFPFLV-YRVHMGLVSA-N. The full InChI is InChI=1S/C28H33NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,29H,9-14H2,1-4H3/t18-,26+,27+,28-/m1/s1.
What are the key properties of (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one?
(1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one has a molecular weight of 399.58 g/mol, XLogP of 7.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,18S,19R)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-one is sourced from PubChem (CID 126970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).