[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone

C32H42N4O4 — CID 110071956

IUPAC[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(N3CCCC(C)(C)COc4ccccc4Oc4ncccc4C3)CC2)on1
InChIInChI=1S/C32H42N4O4/c1-23(2)19-25-20-29(40-34-25)31(37)35-17-12-26(13-18-35)36-16-8-14-32(3,4)22-38-27-10-5-6-11-28(27)39-30-24(21-36)9-7-15-33-30/h5-7,9-11,15,20,23,26H,8,12-14,16-19,21-22H2,1-4H3
InChIKeySPRSFBUYEIZJPN-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.37
Rot. Bonds4

About [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone

[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone (PubChem CID 110071956) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
PubChem CID110071956
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(N3CCCC(C)(C)COc4ccccc4Oc4ncccc4C3)CC2)on1
InChIInChI=1S/C32H42N4O4/c1-23(2)19-25-20-29(40-34-25)31(37)35-17-12-26(13-18-35)36-16-8-14-32(3,4)22-38-27-10-5-6-11-28(27)39-30-24(21-36)9-7-15-33-30/h5-7,9-11,15,20,23,26H,8,12-14,16-19,21-22H2,1-4H3
InChIKeySPRSFBUYEIZJPN-UHFFFAOYSA-N
XLogP6.37
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone (CID 110071956) is [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone is CC(C)Cc1cc(C(=O)N2CCC(N3CCCC(C)(C)COc4ccccc4Oc4ncccc4C3)CC2)on1.
What is the InChIKey of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is SPRSFBUYEIZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-23(2)19-25-20-29(40-34-25)31(37)35-17-12-26(13-18-35)36-16-8-14-32(3,4)22-38-27-10-5-6-11-28(27)39-30-24(21-36)9-7-15-33-30/h5-7,9-11,15,20,23,26H,8,12-14,16-19,21-22H2,1-4H3.
What are the key properties of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone?
[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 546.71 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 110071956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).