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

C30H37N3O4 — CID 110070985

IUPAC2-(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
SMILESCC1(C)CCCN(CC(=O)N[C@H](CO)Cc2ccccc2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C30H37N3O4/c1-30(2)15-9-17-33(20-28(35)32-25(21-34)18-23-10-4-3-5-11-23)19-24-12-8-16-31-29(24)37-27-14-7-6-13-26(27)36-22-30/h3-8,10-14,16,25,34H,9,15,17-22H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyGKQBLMHZEATJJF-VWLOTQADSA-N
MW503.64 g/mol
LogP4.59
Rot. Bonds6

About 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

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 (PubChem CID 110070985) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID110070985
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name2-(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
SMILESCC1(C)CCCN(CC(=O)N[C@H](CO)Cc2ccccc2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C30H37N3O4/c1-30(2)15-9-17-33(20-28(35)32-25(21-34)18-23-10-4-3-5-11-23)19-24-12-8-16-31-29(24)37-27-14-7-6-13-26(27)36-22-30/h3-8,10-14,16,25,34H,9,15,17-22H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyGKQBLMHZEATJJF-VWLOTQADSA-N
XLogP4.59
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCCN(CC(=O)N[C@H](CO)Cc2ccccc2)Cc2cccnc2Oc2ccccc2OC1.
What is the InChIKey of 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?
The InChIKey is GKQBLMHZEATJJF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-30(2)15-9-17-33(20-28(35)32-25(21-34)18-23-10-4-3-5-11-23)19-24-12-8-16-31-29(24)37-27-14-7-6-13-26(27)36-22-30/h3-8,10-14,16,25,34H,9,15,17-22H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.64 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110070985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).