[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone

C35H34N2O2 — CID 57410717

IUPAC[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone
SMILESCCC1CC(CC2CCc3c(c4ccccc4c4nc5ccc(C(=O)c6ccccc6)cc5nc34)O2)C1(C)C
InChIInChI=1S/C35H34N2O2/c1-4-23-19-24(35(23,2)3)20-25-15-16-28-32-31(26-12-8-9-13-27(26)34(28)39-25)36-29-17-14-22(18-30(29)37-32)33(38)21-10-6-5-7-11-21/h5-14,17-18,23-25H,4,15-16,19-20H2,1-3H3
InChIKeyKBLIDOJMDKCONJ-UHFFFAOYSA-N
MW514.67 g/mol
LogP8.32
Rot. Bonds5

About [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone

[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone (PubChem CID 57410717) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone
PubChem CID57410717
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Name[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone
SMILESCCC1CC(CC2CCc3c(c4ccccc4c4nc5ccc(C(=O)c6ccccc6)cc5nc34)O2)C1(C)C
InChIInChI=1S/C35H34N2O2/c1-4-23-19-24(35(23,2)3)20-25-15-16-28-32-31(26-12-8-9-13-27(26)34(28)39-25)36-29-17-14-22(18-30(29)37-32)33(38)21-10-6-5-7-11-21/h5-14,17-18,23-25H,4,15-16,19-20H2,1-3H3
InChIKeyKBLIDOJMDKCONJ-UHFFFAOYSA-N
XLogP8.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone?
The IUPAC name of [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone (CID 57410717) is [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone.
What is the SMILES notation for [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone?
The canonical SMILES for [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone is CCC1CC(CC2CCc3c(c4ccccc4c4nc5ccc(C(=O)c6ccccc6)cc5nc34)O2)C1(C)C.
What is the InChIKey of [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone?
The InChIKey is KBLIDOJMDKCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-4-23-19-24(35(23,2)3)20-25-15-16-28-32-31(26-12-8-9-13-27(26)34(28)39-25)36-29-17-14-22(18-30(29)37-32)33(38)21-10-6-5-7-11-21/h5-14,17-18,23-25H,4,15-16,19-20H2,1-3H3.
What are the key properties of [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone?
[5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone has a molecular weight of 514.67 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-19-yl]-phenylmethanone is sourced from PubChem (CID 57410717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).