2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol

C40H35N3O2 — CID 154619429

IUPAC2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol
SMILESNc1ccc2c3c4c5c(cccc5c(C5C(O)C(c6c7cccc8c7c7c9c(cccc69)CCN7CC8)C5O)c13)CCN4CC2
InChIInChI=1S/C40H35N3O2/c41-27-11-10-23-15-19-43-18-14-22-6-3-9-26-30(22)38(43)31(23)34(27)33(26)36-39(44)35(40(36)45)32-24-7-1-4-20-12-16-42-17-13-21-5-2-8-25(32)29(21)37(42)28(20)24/h1-11,35-36,39-40,44-45H,12-19,41H2
InChIKeyJZRDTRLNJIYYSX-UHFFFAOYSA-N
MW589.74 g/mol
LogP6.32
Rot. Bonds2

About 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol

2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol (PubChem CID 154619429) has the molecular formula C40H35N3O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol
PubChem CID154619429
Molecular FormulaC40H35N3O2
Molecular Weight589.74 g/mol
Exact Mass589.27
IUPAC Name2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol
SMILESNc1ccc2c3c4c5c(cccc5c(C5C(O)C(c6c7cccc8c7c7c9c(cccc69)CCN7CC8)C5O)c13)CCN4CC2
InChIInChI=1S/C40H35N3O2/c41-27-11-10-23-15-19-43-18-14-22-6-3-9-26-30(22)38(43)31(23)34(27)33(26)36-39(44)35(40(36)45)32-24-7-1-4-20-12-16-42-17-13-21-5-2-8-25(32)29(21)37(42)28(20)24/h1-11,35-36,39-40,44-45H,12-19,41H2
InChIKeyJZRDTRLNJIYYSX-UHFFFAOYSA-N
XLogP6.32
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol with MolForge

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Related Compounds

19-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaene
CID 139204585
(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
CID 154620025
4-azatricyclo[5.3.1.04,11]undeca-1(11),7,9-triene
CID 15498114
3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
CID 115935111
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154620085
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-ylmethanamine
CID 82372261
1-cyclobutyl-2,3-dihydroindol-7-amine
CID 84732901
2-(1,2-dihydroacenaphthylen-5-yl)aniline
CID 114939446
2-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydroisoindol-4-amine
CID 43370098
9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
CID 155054037

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol?
The IUPAC name of 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol (CID 154619429) is 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol.
What is the SMILES notation for 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol?
The canonical SMILES for 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol is Nc1ccc2c3c4c5c(cccc5c(C5C(O)C(c6c7cccc8c7c7c9c(cccc69)CCN7CC8)C5O)c13)CCN4CC2.
What is the InChIKey of 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol?
The InChIKey is JZRDTRLNJIYYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O2/c41-27-11-10-23-15-19-43-18-14-22-6-3-9-26-30(22)38(43)31(23)34(27)33(26)36-39(44)35(40(36)45)32-24-7-1-4-20-12-16-42-17-13-21-5-2-8-25(32)29(21)37(42)28(20)24/h1-11,35-36,39-40,44-45H,12-19,41H2.
What are the key properties of 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol?
2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol has a molecular weight of 589.74 g/mol, XLogP of 6.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol is sourced from PubChem (CID 154619429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).