10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one

C30H31N3O — CID 138487309

IUPAC10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one
SMILESO=C1c2ccccc2C2(c3ccccc3N(c3ccccc3)C3NCCCC32)C2CNCCC12
InChIInChI=1S/C30H31N3O/c34-28-21-11-4-5-12-23(21)30(26-19-31-18-16-22(26)28)24-13-6-7-15-27(24)33(20-9-2-1-3-10-20)29-25(30)14-8-17-32-29/h1-7,9-13,15,22,25-26,29,31-32H,8,14,16-19H2
InChIKeyIMEFCEJODQLNHI-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.87
Rot. Bonds1

About 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one

10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one (PubChem CID 138487309) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one.

Molecular Properties

Compound Name10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one
PubChem CID138487309
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one
SMILESO=C1c2ccccc2C2(c3ccccc3N(c3ccccc3)C3NCCCC32)C2CNCCC12
InChIInChI=1S/C30H31N3O/c34-28-21-11-4-5-12-23(21)30(26-19-31-18-16-22(26)28)24-13-6-7-15-27(24)33(20-9-2-1-3-10-20)29-25(30)14-8-17-32-29/h1-7,9-13,15,22,25-26,29,31-32H,8,14,16-19H2
InChIKeyIMEFCEJODQLNHI-UHFFFAOYSA-N
XLogP4.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one?
The IUPAC name of 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one (CID 138487309) is 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one.
What is the SMILES notation for 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one?
The canonical SMILES for 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one is O=C1c2ccccc2C2(c3ccccc3N(c3ccccc3)C3NCCCC32)C2CNCCC12.
What is the InChIKey of 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one?
The InChIKey is IMEFCEJODQLNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c34-28-21-11-4-5-12-23(21)30(26-19-31-18-16-22(26)28)24-13-6-7-15-27(24)33(20-9-2-1-3-10-20)29-25(30)14-8-17-32-29/h1-7,9-13,15,22,25-26,29,31-32H,8,14,16-19H2.
What are the key properties of 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one?
10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one has a molecular weight of 449.60 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one is sourced from PubChem (CID 138487309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).