1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol

C26H25NO — CID 101121823

IUPAC1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C26H25NO/c1-26(2,28)17-27-15-20-13-11-18-7-3-5-9-22(18)24(20)25-21(16-27)14-12-19-8-4-6-10-23(19)25/h3-14,28H,15-17H2,1-2H3
InChIKeyGYUMXCJEVMYEAM-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.75
Rot. Bonds2

About 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol

1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol (PubChem CID 101121823) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol
PubChem CID101121823
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C26H25NO/c1-26(2,28)17-27-15-20-13-11-18-7-3-5-9-22(18)24(20)25-21(16-27)14-12-19-8-4-6-10-23(19)25/h3-14,28H,15-17H2,1-2H3
InChIKeyGYUMXCJEVMYEAM-UHFFFAOYSA-N
XLogP5.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol with MolForge

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Related Compounds

13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
13-(disulfanyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134201512
(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione
CID 10717111
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
13-methyl-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 100921438
N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide
CID 135026758
13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 21052126
13,13-diiodo-13λ4-tellurapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134881865
13λ4-selenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10523489
N,N-diethyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11280547
13-methyl-13-phenyl-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 18929281

Frequently Asked Questions

What is the IUPAC name of 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol (CID 101121823) is 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol is CC(C)(O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
What is the InChIKey of 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol?
The InChIKey is GYUMXCJEVMYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO/c1-26(2,28)17-27-15-20-13-11-18-7-3-5-9-22(18)24(20)25-21(16-27)14-12-19-8-4-6-10-23(19)25/h3-14,28H,15-17H2,1-2H3.
What are the key properties of 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol?
1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol has a molecular weight of 367.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 101121823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).