(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene

C27H28N2O2 — CID 157338833

IUPAC(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
SMILESCC[C@@]12C[C@@]3(C)O[C@@H]1C(c1cccc(OC)c1)=CN1CCc4c(n3c3ccccc43)[C@@H]12
InChIInChI=1S/C27H28N2O2/c1-4-27-16-26(2)29-22-11-6-5-10-19(22)20-12-13-28(24(27)23(20)29)15-21(25(27)31-26)17-8-7-9-18(14-17)30-3/h5-11,14-15,24-25H,4,12-13,16H2,1-3H3/t24-,25-,26-,27+/m1/s1
InChIKeyBICNMTVERFSUOZ-CWTOASCOSA-N
MW412.53 g/mol
LogP5.48
Rot. Bonds3

About (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene

(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene (PubChem CID 157338833) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene.

Molecular Properties

Compound Name(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
PubChem CID157338833
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
SMILESCC[C@@]12C[C@@]3(C)O[C@@H]1C(c1cccc(OC)c1)=CN1CCc4c(n3c3ccccc43)[C@@H]12
InChIInChI=1S/C27H28N2O2/c1-4-27-16-26(2)29-22-11-6-5-10-19(22)20-12-13-28(24(27)23(20)29)15-21(25(27)31-26)17-8-7-9-18(14-17)30-3/h5-11,14-15,24-25H,4,12-13,16H2,1-3H3/t24-,25-,26-,27+/m1/s1
InChIKeyBICNMTVERFSUOZ-CWTOASCOSA-N
XLogP5.48
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?
The IUPAC name of (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene (CID 157338833) is (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene.
What is the SMILES notation for (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?
The canonical SMILES for (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene is CC[C@@]12C[C@@]3(C)O[C@@H]1C(c1cccc(OC)c1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.
What is the InChIKey of (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?
The InChIKey is BICNMTVERFSUOZ-CWTOASCOSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-4-27-16-26(2)29-22-11-6-5-10-19(22)20-12-13-28(24(27)23(20)29)15-21(25(27)31-26)17-8-7-9-18(14-17)30-3/h5-11,14-15,24-25H,4,12-13,16H2,1-3H3/t24-,25-,26-,27+/m1/s1.
What are the key properties of (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?
(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene has a molecular weight of 412.53 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene is sourced from PubChem (CID 157338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).