17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C31H27N3O — CID 176812249

IUPAC17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILES[C-]#[N+]C(C)(C)c1c2c(cc3ccccc13)-c1ncnc3c1c(cc1cc(CC(C)(C)C)ccc13)O2
InChIInChI=1S/C31H27N3O/c1-30(2,3)16-18-11-12-22-20(13-18)15-24-25-27(22)33-17-34-28(25)23-14-19-9-7-8-10-21(19)26(29(23)35-24)31(4,5)32-6/h7-15,17H,16H2,1-5H3
InChIKeyCGPVBJLPYRROIQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP8.45
Rot. Bonds2

About 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 176812249) has the molecular formula C31H27N3O and a molecular weight of 457.58 g/mol. Its IUPAC name is 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
PubChem CID176812249
Molecular FormulaC31H27N3O
Molecular Weight457.58 g/mol
Exact Mass457.22
IUPAC Name17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILES[C-]#[N+]C(C)(C)c1c2c(cc3ccccc13)-c1ncnc3c1c(cc1cc(CC(C)(C)C)ccc13)O2
InChIInChI=1S/C31H27N3O/c1-30(2,3)16-18-11-12-22-20(13-18)15-24-25-27(22)33-17-34-28(25)23-14-19-9-7-8-10-21(19)26(29(23)35-24)31(4,5)32-6/h7-15,17H,16H2,1-5H3
InChIKeyCGPVBJLPYRROIQ-UHFFFAOYSA-N
XLogP8.45
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene with MolForge

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Related Compounds

8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271
[15-(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-yl]methyl-trimethylgermane
CID 176606976
19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 170658568
18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 170658439
CID 174064740
CID 174064740
7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline
CID 176812267
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
[10-(2,2-dimethylpropyl)-15-methyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]-trimethylgermane
CID 176607021
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733119
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
(10-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-14-yl)-trimethylgermane
CID 176606996

Frequently Asked Questions

What is the IUPAC name of 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 176812249) is 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is [C-]#[N+]C(C)(C)c1c2c(cc3ccccc13)-c1ncnc3c1c(cc1cc(CC(C)(C)C)ccc13)O2.
What is the InChIKey of 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The InChIKey is CGPVBJLPYRROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O/c1-30(2,3)16-18-11-12-22-20(13-18)15-24-25-27(22)33-17-34-28(25)23-14-19-9-7-8-10-21(19)26(29(23)35-24)31(4,5)32-6/h7-15,17H,16H2,1-5H3.
What are the key properties of 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 457.58 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 176812249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).