12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene

C28H31NO — CID 164815426

IUPAC12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene
SMILESCC(C)Cc1ccc2c3c1oc1c(CC(C)C)cnc(c13)-c1ccccc1C2(C)C
InChIInChI=1S/C28H31NO/c1-16(2)13-18-11-12-22-23-24-25(20-9-7-8-10-21(20)28(22,5)6)29-15-19(14-17(3)4)27(24)30-26(18)23/h7-12,15-17H,13-14H2,1-6H3
InChIKeyVVHUFTVNSCPHQX-UHFFFAOYSA-N
MW397.56 g/mol
LogP7.68
Rot. Bonds4

About 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene

12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene (PubChem CID 164815426) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene.

Molecular Properties

Compound Name12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene
PubChem CID164815426
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene
SMILESCC(C)Cc1ccc2c3c1oc1c(CC(C)C)cnc(c13)-c1ccccc1C2(C)C
InChIInChI=1S/C28H31NO/c1-16(2)13-18-11-12-22-23-24-25(20-9-7-8-10-21(20)28(22,5)6)29-15-19(14-17(3)4)27(24)30-26(18)23/h7-12,15-17H,13-14H2,1-6H3
InChIKeyVVHUFTVNSCPHQX-UHFFFAOYSA-N
XLogP7.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene with MolForge

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Related Compounds

2,11,16,16-tetramethyl-20-(2-methylpropyl)-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1(23),2,4,6(15),7,9(14),10,12,17(22),18,20-undecaene
CID 164815337
20-(2,2-dimethylpropyl)-2,11,16,16-tetramethyl-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1(23),2,4,6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814572
2,16,16-trimethyl-20-phenyl-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1(23),2,4,6,8,10,12,14,17(22),18,20-undecaene
CID 164814700
20-(2,2-dimethylpropyl)-16,16-dimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814946
2,20-ditert-butyl-16,16-dimethyl-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1(23),2,4,6(15),7,9,11,13,17(22),18,20-undecaene
CID 164815109
5,5-dimethyl-2-[2,4,5-tris(5,5-dimethylindeno[1,2-b]pyridin-2-yl)phenyl]indeno[1,2-b]pyridine
CID 59747186
CID 164814725
CID 164814725
4-(5,5-dimethylindeno[1,2-b]pyridin-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59747241
12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene
CID 164814400
2-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-N-[4-[9,9-dimethyl-7-(2-methylpropyl)fluoren-2-yl]phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 135291087
20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14,16,18-octaene
CID 58240004
2-(2-methylpropyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19795452

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene?
The IUPAC name of 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene (CID 164815426) is 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene.
What is the SMILES notation for 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene?
The canonical SMILES for 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene is CC(C)Cc1ccc2c3c1oc1c(CC(C)C)cnc(c13)-c1ccccc1C2(C)C.
What is the InChIKey of 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene?
The InChIKey is VVHUFTVNSCPHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO/c1-16(2)13-18-11-12-22-23-24-25(20-9-7-8-10-21(20)28(22,5)6)29-15-19(14-17(3)4)27(24)30-26(18)23/h7-12,15-17H,13-14H2,1-6H3.
What are the key properties of 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene?
12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene has a molecular weight of 397.56 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,16-bis(2-methylpropyl)-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13(18),14,16-nonaene is sourced from PubChem (CID 164815426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).