14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C34H29N3 — CID 134516987

IUPAC14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC(C)c1ccc2c(c1)c1c3ccc(CC(C)c4cccnc4)cc3ccc1c1nc3ccccc3n21
InChIInChI=1S/C34H29N3/c1-21(2)24-12-15-31-29(19-24)33-27-13-10-23(17-22(3)26-7-6-16-35-20-26)18-25(27)11-14-28(33)34-36-30-8-4-5-9-32(30)37(31)34/h4-16,18-22H,17H2,1-3H3
InChIKeyRAEDANPTFUOUAG-UHFFFAOYSA-N
MW479.63 g/mol
LogP8.81
Rot. Bonds4

About 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 134516987) has the molecular formula C34H29N3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
PubChem CID134516987
Molecular FormulaC34H29N3
Molecular Weight479.63 g/mol
Exact Mass479.24
IUPAC Name14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC(C)c1ccc2c(c1)c1c3ccc(CC(C)c4cccnc4)cc3ccc1c1nc3ccccc3n21
InChIInChI=1S/C34H29N3/c1-21(2)24-12-15-31-29(19-24)33-27-13-10-23(17-22(3)26-7-6-16-35-20-26)18-25(27)11-14-28(33)34-36-30-8-4-5-9-32(30)37(31)34/h4-16,18-22H,17H2,1-3H3
InChIKeyRAEDANPTFUOUAG-UHFFFAOYSA-N
XLogP8.81
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene with MolForge

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Related Compounds

14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
CID 134337046
14-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391817
21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 134336682
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
2-[1-(3-propan-2-ylphenyl)propan-2-yl]-6-(2-pyridin-3-ylpropyl)pyridine
CID 134331871
14-(4-naphthalen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 71229598
5,20-di(propan-2-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591260
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane
CID 134336299

Frequently Asked Questions

What is the IUPAC name of 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The IUPAC name of 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 134516987) is 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.
What is the SMILES notation for 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The canonical SMILES for 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is CC(C)c1ccc2c(c1)c1c3ccc(CC(C)c4cccnc4)cc3ccc1c1nc3ccccc3n21.
What is the InChIKey of 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The InChIKey is RAEDANPTFUOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3/c1-21(2)24-12-15-31-29(19-24)33-27-13-10-23(17-22(3)26-7-6-16-35-20-26)18-25(27)11-14-28(33)34-36-30-8-4-5-9-32(30)37(31)34/h4-16,18-22H,17H2,1-3H3.
What are the key properties of 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 479.63 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-propan-2-yl-21-(2-pyridin-3-ylpropyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 134516987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).