18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine

C32H25NO2 — CID 140787444

IUPAC18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine
SMILESNc1cc2c3ccc4ccc5ccccc5c4c3c3ccccc3c2c(CC2CO2)c1CC1CO1
InChIInChI=1S/C32H25NO2/c33-29-15-28-25-12-11-19-10-9-18-5-1-2-6-22(18)30(19)32(25)24-8-4-3-7-23(24)31(28)27(14-21-17-35-21)26(29)13-20-16-34-20/h1-12,15,20-21H,13-14,16-17,33H2
InChIKeyAVKBKYOGXNGCBO-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.92
Rot. Bonds4

About 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine

18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine (PubChem CID 140787444) has the molecular formula C32H25NO2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine.

Molecular Properties

Compound Name18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine
PubChem CID140787444
Molecular FormulaC32H25NO2
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Name18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine
SMILESNc1cc2c3ccc4ccc5ccccc5c4c3c3ccccc3c2c(CC2CO2)c1CC1CO1
InChIInChI=1S/C32H25NO2/c33-29-15-28-25-12-11-19-10-9-18-5-1-2-6-22(18)30(19)32(25)24-8-4-3-7-23(24)31(28)27(14-21-17-35-21)26(29)13-20-16-34-20/h1-12,15,20-21H,13-14,16-17,33H2
InChIKeyAVKBKYOGXNGCBO-UHFFFAOYSA-N
XLogP6.92
TPSA51.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine with MolForge

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Related Compounds

2,3-bis(oxiran-2-ylmethyl)naphthalen-1-amine
CID 23126170
2-(anthracen-9-ylmethyl)oxirane
CID 54367420
2-[[1-(oxiran-2-ylmethyl)anthracen-2-yl]methyl]oxirane
CID 174458994
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene
CID 167713759
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450

Frequently Asked Questions

What is the IUPAC name of 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine?
The IUPAC name of 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine (CID 140787444) is 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine.
What is the SMILES notation for 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine?
The canonical SMILES for 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine is Nc1cc2c3ccc4ccc5ccccc5c4c3c3ccccc3c2c(CC2CO2)c1CC1CO1.
What is the InChIKey of 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine?
The InChIKey is AVKBKYOGXNGCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2/c33-29-15-28-25-12-11-19-10-9-18-5-1-2-6-22(18)30(19)32(25)24-8-4-3-7-23(24)31(28)27(14-21-17-35-21)26(29)13-20-16-34-20/h1-12,15,20-21H,13-14,16-17,33H2.
What are the key properties of 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine?
18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine has a molecular weight of 455.56 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-bis(oxiran-2-ylmethyl)hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaen-17-amine is sourced from PubChem (CID 140787444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).