(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene

C18H22N2 — CID 11065390

IUPAC(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
SMILESCC[C@@H]1CN2CC[C@@]34C(=Nc5ccccc53)C[C@@H]1C[C@@H]24
InChIInChI=1S/C18H22N2/c1-2-12-11-20-8-7-18-14-5-3-4-6-15(14)19-16(18)9-13(12)10-17(18)20/h3-6,12-13,17H,2,7-11H2,1H3/t12-,13-,17-,18+/m1/s1
InChIKeyXIISKYLRNHKDPN-HLNSBACISA-N
MW266.39 g/mol
LogP3.53
Rot. Bonds1

About (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene

(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene (PubChem CID 11065390) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene.

Molecular Properties

Compound Name(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
PubChem CID11065390
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
SMILESCC[C@@H]1CN2CC[C@@]34C(=Nc5ccccc53)C[C@@H]1C[C@@H]24
InChIInChI=1S/C18H22N2/c1-2-12-11-20-8-7-18-14-5-3-4-6-15(14)19-16(18)9-13(12)10-17(18)20/h3-6,12-13,17H,2,7-11H2,1H3/t12-,13-,17-,18+/m1/s1
InChIKeyXIISKYLRNHKDPN-HLNSBACISA-N
XLogP3.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene with MolForge

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Related Compounds

12,14'-diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
CID 75220741
methyl (Z)-3-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-2-methoxyprop-2-enoate
CID 163086039
(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
CID 22295680
12-ethyl-6-[(12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-yl)methyl]-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 75220816
methyl (E)-2-[(3S,6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 66545963
methyl (E)-2-[(3R,6'R,7'S,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 90468042
methyl (E)-2-[(3R,6'R,7'R,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 125463300
methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate
CID 153281479
(1R,11S,17S)-12-ethylidene-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
CID 162891330
(Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 134715415
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
[(1R,11R,12E,17R,18R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-18-yl] acetate
CID 164683584

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The IUPAC name of (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene (CID 11065390) is (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene.
What is the SMILES notation for (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The canonical SMILES for (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene is CC[C@@H]1CN2CC[C@@]34C(=Nc5ccccc53)C[C@@H]1C[C@@H]24.
What is the InChIKey of (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The InChIKey is XIISKYLRNHKDPN-HLNSBACISA-N. The full InChI is InChI=1S/C18H22N2/c1-2-12-11-20-8-7-18-14-5-3-4-6-15(14)19-16(18)9-13(12)10-17(18)20/h3-6,12-13,17H,2,7-11H2,1H3/t12-,13-,17-,18+/m1/s1.
What are the key properties of (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
(1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene has a molecular weight of 266.39 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12S,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene is sourced from PubChem (CID 11065390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).