1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C31H31N3O4 — CID 70369349

IUPAC1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOc1cc(=O)c(OCc2ccccc2)c2n1N(C(c1ccccc1)c1ccccc1)CN(C(C)C)C2=O
InChIInChI=1S/C31H31N3O4/c1-22(2)32-21-33(28(24-15-9-5-10-16-24)25-17-11-6-12-18-25)34-27(37-3)19-26(35)30(29(34)31(32)36)38-20-23-13-7-4-8-14-23/h4-19,22,28H,20-21H2,1-3H3
InChIKeyYWMANVNTCOBQCP-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.99
Rot. Bonds8

About 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70369349) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70369349
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOc1cc(=O)c(OCc2ccccc2)c2n1N(C(c1ccccc1)c1ccccc1)CN(C(C)C)C2=O
InChIInChI=1S/C31H31N3O4/c1-22(2)32-21-33(28(24-15-9-5-10-16-24)25-17-11-6-12-18-25)34-27(37-3)19-26(35)30(29(34)31(32)36)38-20-23-13-7-4-8-14-23/h4-19,22,28H,20-21H2,1-3H3
InChIKeyYWMANVNTCOBQCP-UHFFFAOYSA-N
XLogP4.99
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70369349) is 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COc1cc(=O)c(OCc2ccccc2)c2n1N(C(c1ccccc1)c1ccccc1)CN(C(C)C)C2=O.
What is the InChIKey of 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is YWMANVNTCOBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-22(2)32-21-33(28(24-15-9-5-10-16-24)25-17-11-6-12-18-25)34-27(37-3)19-26(35)30(29(34)31(32)36)38-20-23-13-7-4-8-14-23/h4-19,22,28H,20-21H2,1-3H3.
What are the key properties of 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 509.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70369349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).