9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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

C29H26N2O — CID 121342910

About 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 121342910) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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: 121342910
• Molecular Formula: C29H26N2O
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.20
• IUPAC Name: 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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: Cc1ccc2c(oc3c4c(ccc32)C(C)(C)c2ncccc2-4)c1-c1cc(C(C)C)ccn1
• InChI: InChI=1S/C29H26N2O/c1-16(2)18-12-14-30-23(15-18)24-17(3)8-9-19-20-10-11-22-25(27(20)32-26(19)24)21-7-6-13-31-28(21)29(22,4)5/h6-16H,1-5H3
• InChIKey: ZGNHIVIXDORGBA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 121342910) is 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 Cc1ccc2c(oc3c4c(ccc32)C(C)(C)c2ncccc2-4)c1-c1cc(C(C)C)ccn1.

What is the InChIKey of 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 ZGNHIVIXDORGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c1-16(2)18-12-14-30-23(15-18)24-17(3)8-9-19-20-10-11-22-25(27(20)32-26(19)24)21-7-6-13-31-28(21)29(22,4)5/h6-16H,1-5H3.

What are the key properties of 9,9,17-trimethyl-18-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 418.54 g/mol, XLogP of 7.78, 2 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-(4-propan-2-yl-2-pyridinyl)-20-oxa-7-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 121342910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).