3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol

C25H30N2O — CID 633053

IUPAC3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
SMILESCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C25H30N2O/c1-2-3-6-13-27-14-12-25(18-8-7-9-20(28)15-18)17-19(27)16-23-24(25)21-10-4-5-11-22(21)26-23/h4-5,7-11,15,19,26,28H,2-3,6,12-14,16-17H2,1H3
InChIKeyXPCLUWISULHCPB-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.37
Rot. Bonds5

About 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol

3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol (PubChem CID 633053) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol.

Molecular Properties

Compound Name3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
PubChem CID633053
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
SMILESCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C25H30N2O/c1-2-3-6-13-27-14-12-25(18-8-7-9-20(28)15-18)17-19(27)16-23-24(25)21-10-4-5-11-22(21)26-23/h4-5,7-11,15,19,26,28H,2-3,6,12-14,16-17H2,1H3
InChIKeyXPCLUWISULHCPB-UHFFFAOYSA-N
XLogP5.37
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-phenyl-1H-indol-3-yl)phenol
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(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720553
(1S,13R,14R)-24-(cyclobutylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720646
(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720745
11-Methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15(20),16,18-heptaen-17-ol
CID 44439943
N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 71517202
(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
CID 127032208

Frequently Asked Questions

What is the IUPAC name of 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The IUPAC name of 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol (CID 633053) is 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol.
What is the SMILES notation for 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The canonical SMILES for 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol is CCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12.
What is the InChIKey of 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The InChIKey is XPCLUWISULHCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-2-3-6-13-27-14-12-25(18-8-7-9-20(28)15-18)17-19(27)16-23-24(25)21-10-4-5-11-22(21)26-23/h4-5,7-11,15,19,26,28H,2-3,6,12-14,16-17H2,1H3.
What are the key properties of 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol has a molecular weight of 374.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-pentyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol is sourced from PubChem (CID 633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).