(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine

C25H17N7 — CID 172544249

IUPAC(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine
SMILESc1ccc2cc[nH]c2/c(=N/c2ncnc(/N=c3\ccccc4cc[nH]c34)c3cncc2-3)c1
InChIInChI=1S/C25H17N7/c1-3-7-20(22-16(5-1)9-11-27-22)31-24-18-13-26-14-19(18)25(30-15-29-24)32-21-8-4-2-6-17-10-12-28-23(17)21/h1-15,27-28H/b31-20+,32-21+
InChIKeyQJDQKMMQCUELTH-XIBHFCPISA-N
MW415.46 g/mol
LogP4.40
Rot. Bonds2

About (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine

(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine (PubChem CID 172544249) has the molecular formula C25H17N7 and a molecular weight of 415.46 g/mol. Its IUPAC name is (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine.

Molecular Properties

Compound Name(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine
PubChem CID172544249
Molecular FormulaC25H17N7
Molecular Weight415.46 g/mol
Exact Mass415.15
IUPAC Name(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine
SMILESc1ccc2cc[nH]c2/c(=N/c2ncnc(/N=c3\ccccc4cc[nH]c34)c3cncc2-3)c1
InChIInChI=1S/C25H17N7/c1-3-7-20(22-16(5-1)9-11-27-22)31-24-18-13-26-14-19(18)25(30-15-29-24)32-21-8-4-2-6-17-10-12-28-23(17)21/h1-15,27-28H/b31-20+,32-21+
InChIKeyQJDQKMMQCUELTH-XIBHFCPISA-N
XLogP4.40
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine?
The IUPAC name of (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine (CID 172544249) is (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine.
What is the SMILES notation for (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine?
The canonical SMILES for (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine is c1ccc2cc[nH]c2/c(=N/c2ncnc(/N=c3\ccccc4cc[nH]c34)c3cncc2-3)c1.
What is the InChIKey of (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine?
The InChIKey is QJDQKMMQCUELTH-XIBHFCPISA-N. The full InChI is InChI=1S/C25H17N7/c1-3-7-20(22-16(5-1)9-11-27-22)31-24-18-13-26-14-19(18)25(30-15-29-24)32-21-8-4-2-6-17-10-12-28-23(17)21/h1-15,27-28H/b31-20+,32-21+.
What are the key properties of (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine?
(E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine has a molecular weight of 415.46 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1H-cyclohepta[b]pyrrol-8-ylideneamino)pyrrolo[3,4-e][1,3]diazepin-1-yl]-1H-cyclohepta[b]pyrrol-8-imine is sourced from PubChem (CID 172544249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).