(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

C19H22N2 — CID 11872890

IUPAC(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@@H]3CN12
InChIInChI=1S/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/t12-,13-,14+,19+/m1/s1
InChIKeyPVBRJYQZDMXBMF-PXWIGAEESA-N
MW278.40 g/mol
LogP4.05
Rot. Bonds

About (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (PubChem CID 11872890) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.

Molecular Properties

Compound Name(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
PubChem CID11872890
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@@H]3CN12
InChIInChI=1S/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/t12-,13-,14+,19+/m1/s1
InChIKeyPVBRJYQZDMXBMF-PXWIGAEESA-N
XLogP4.05
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene with MolForge

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Related Compounds

(2R,3S,8S,11S)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872888
(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872716
(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene
CID 7076705
(12R)-12-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 169319957
(2S,3S,8R)-6-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 929176
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 164561329
(4R)-4-ethyl-1-methyl-3,3a,4,5,10,10b-hexahydropyrrolo[2,3-a]carbazol-2-one
CID 134846042
(2S,3S,8R)-5-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 928785
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The IUPAC name of (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (CID 11872890) is (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.
What is the SMILES notation for (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The canonical SMILES for (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@@H]3CN12.
What is the InChIKey of (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The InChIKey is PVBRJYQZDMXBMF-PXWIGAEESA-N. The full InChI is InChI=1S/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/t12-,13-,14+,19+/m1/s1.
What are the key properties of (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene has a molecular weight of 278.40 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is sourced from PubChem (CID 11872890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).