5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C27H25N5O2 — CID 6874071

IUPAC5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1c(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+
InChIKeyDAYJBBFZUPKXCG-VFLNYLIXSA-N
MW451.53 g/mol
LogP4.79
Rot. Bonds2

About 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 6874071) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID6874071
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1c(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+
InChIKeyDAYJBBFZUPKXCG-VFLNYLIXSA-N
XLogP4.79
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 6874071) is 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is Cc1c(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is DAYJBBFZUPKXCG-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+.
What are the key properties of 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 451.53 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4,5-dihydropyrimido[5,4-b]indol-3-yliminomethyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 6874071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).