9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C27H22N2O — CID 121343071

About 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 121343071) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• PubChem CID: 121343071
• Molecular Formula: C27H22N2O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.17
• IUPAC Name: 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• SMILES: Cc1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)c2cnccc2-4)nc1
• InChI: InChI=1S/C27H22N2O/c1-15-5-10-22(29-13-15)23-16(2)6-7-17-18-8-9-20-24(26(18)30-25(17)23)19-11-12-28-14-21(19)27(20,3)4/h5-14H,1-4H3
• InChIKey: KKYJJTBNODRTNP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The IUPAC name of 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 121343071) is 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

What is the SMILES notation for 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The canonical SMILES for 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is Cc1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)c2cnccc2-4)nc1.

What is the InChIKey of 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The InChIKey is KKYJJTBNODRTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c1-15-5-10-22(29-13-15)23-16(2)6-7-17-18-8-9-20-24(26(18)30-25(17)23)19-11-12-28-14-21(19)27(20,3)4/h5-14H,1-4H3.

What are the key properties of 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 390.49 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,17-trimethyl-18-(5-methyl-2-pyridinyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 121343071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).