7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene

C41H37N3 — CID 58621351

IUPAC7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
SMILESCC1(C)c2cccc(c2)-c2cccc(n2)C(CCCCc2ccccc2)(c2ccccn2)c2cccc(n2)-c2cccc1c2
InChIInChI=1S/C41H37N3/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32/h3-5,7,9-15,17-25,27-29H,6,8,16,26H2,1-2H3
InChIKeyHUTQUPKEZOFVRY-UHFFFAOYSA-N
MW571.77 g/mol
LogP9.59
Rot. Bonds6

About 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene

7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene (PubChem CID 58621351) has the molecular formula C41H37N3 and a molecular weight of 571.77 g/mol. Its IUPAC name is 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene.

Molecular Properties

Compound Name7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
PubChem CID58621351
Molecular FormulaC41H37N3
Molecular Weight571.77 g/mol
Exact Mass571.30
IUPAC Name7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
SMILESCC1(C)c2cccc(c2)-c2cccc(n2)C(CCCCc2ccccc2)(c2ccccn2)c2cccc(n2)-c2cccc1c2
InChIInChI=1S/C41H37N3/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32/h3-5,7,9-15,17-25,27-29H,6,8,16,26H2,1-2H3
InChIKeyHUTQUPKEZOFVRY-UHFFFAOYSA-N
XLogP9.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7,7',7'-tetramethyl-18,18'-spirobi[23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene]
CID 58756119
CID 58621350
CID 58621350
2-[3-(1-methylcyclopropyl)phenyl]pyridine
CID 59346149
2-[3-(3-butylphenyl)phenyl]pyridine
CID 58401104
2-(7-phenylheptyl)pyridine
CID 54510986
2-[3-[3-(6-phenylhexyl)phenyl]phenyl]quinoline
CID 122600309
2-(1-phenyl-2-pyridin-2-ylpropan-2-yl)-6-[3-(1-phenyl-2-pyridin-2-ylpropan-2-yl)phenyl]pyridine
CID 162495630
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
2-(3-pyridin-2-ylphenyl)ethanamine
CID 39226476
2-(3-phenyl-3-pyridin-2-ylbutyl)-6-[3-(3-phenyl-3-pyridin-2-ylbutyl)phenyl]pyridine
CID 162495590
2-methyl-N-[(3-pyridin-2-ylphenyl)methyl]propan-1-amine
CID 122602486
2-[3-[3-[3-[4-(1-phenylcyclopropyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 163572145

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene?
The IUPAC name of 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene (CID 58621351) is 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene.
What is the SMILES notation for 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene?
The canonical SMILES for 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene is CC1(C)c2cccc(c2)-c2cccc(n2)C(CCCCc2ccccc2)(c2ccccn2)c2cccc(n2)-c2cccc1c2.
What is the InChIKey of 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene?
The InChIKey is HUTQUPKEZOFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3/c1-40(2)33-19-10-17-31(28-33)35-21-12-24-38(43-35)41(37-23-7-9-27-42-37,26-8-6-16-30-14-4-3-5-15-30)39-25-13-22-36(44-39)32-18-11-20-34(40)29-32/h3-5,7,9-15,17-25,27-29H,6,8,16,26H2,1-2H3.
What are the key properties of 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene?
7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene has a molecular weight of 571.77 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-18-(4-phenylbutyl)-18-pyridin-2-yl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene is sourced from PubChem (CID 58621351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).