5-[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]-3,3-dimethyl-5-oxopentanoic acid

C31H43N3O5 — CID 110071982

IUPAC5-[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]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC1(C)CCCN(C2CCN(C(=O)CC(C)(C)CC(=O)O)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C31H43N3O5/c1-30(2)14-8-16-34(24-12-17-33(18-13-24)27(35)19-31(3,4)20-28(36)37)21-23-9-7-15-32-29(23)39-26-11-6-5-10-25(26)38-22-30/h5-7,9-11,15,24H,8,12-14,16-22H2,1-4H3,(H,36,37)
InChIKeyOXHRQFZJXZARQP-UHFFFAOYSA-N
MW537.70 g/mol
LogP5.76
Rot. Bonds5

About 5-[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]-3,3-dimethyl-5-oxopentanoic acid

5-[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]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110071982) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 5-[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]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[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]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110071982
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name5-[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]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC1(C)CCCN(C2CCN(C(=O)CC(C)(C)CC(=O)O)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C31H43N3O5/c1-30(2)14-8-16-34(24-12-17-33(18-13-24)27(35)19-31(3,4)20-28(36)37)21-23-9-7-15-32-29(23)39-26-11-6-5-10-25(26)38-22-30/h5-7,9-11,15,24H,8,12-14,16-22H2,1-4H3,(H,36,37)
InChIKeyOXHRQFZJXZARQP-UHFFFAOYSA-N
XLogP5.76
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[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]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

(4-chlorophenyl)-[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]methanone
CID 110071969
[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-fluorophenyl)methanone
CID 110071973
[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]-(6-methoxy-3-pyridinyl)methanone
CID 110071971
[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
2-[2-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 110071570
2-(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)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110070959
1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 110071548
2-(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)-N-(oxan-4-yl)acetamide
CID 110070979
2-(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)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 110070985
2-(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)-N-(3-methoxyphenyl)acetamide
CID 110070994
2-(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)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide
CID 110071007
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082

Frequently Asked Questions

What is the IUPAC name of 5-[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]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[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]-3,3-dimethyl-5-oxopentanoic acid (CID 110071982) is 5-[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]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[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]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[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]-3,3-dimethyl-5-oxopentanoic acid is CC1(C)CCCN(C2CCN(C(=O)CC(C)(C)CC(=O)O)CC2)Cc2cccnc2Oc2ccccc2OC1.
What is the InChIKey of 5-[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]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OXHRQFZJXZARQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-30(2)14-8-16-34(24-12-17-33(18-13-24)27(35)19-31(3,4)20-28(36)37)21-23-9-7-15-32-29(23)39-26-11-6-5-10-25(26)38-22-30/h5-7,9-11,15,24H,8,12-14,16-22H2,1-4H3,(H,36,37).
What are the key properties of 5-[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]-3,3-dimethyl-5-oxopentanoic acid?
5-[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]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 537.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110071982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).