2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine

C32H36N4O3 — CID 171842661

IUPAC2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine
SMILESCOc1ccc(CNc2nc3c(cc2N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)CNCC3)cc1
InChIInChI=1S/C32H36N4O3/c1-37-27-10-4-23(5-11-27)19-34-32-31(18-26-20-33-17-16-30(26)35-32)36(21-24-6-12-28(38-2)13-7-24)22-25-8-14-29(39-3)15-9-25/h4-15,18,33H,16-17,19-22H2,1-3H3,(H,34,35)
InChIKeyWPSPYPCHNSYVBP-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.57
Rot. Bonds11

About 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine

2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine (PubChem CID 171842661) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine
PubChem CID171842661
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine
SMILESCOc1ccc(CNc2nc3c(cc2N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)CNCC3)cc1
InChIInChI=1S/C32H36N4O3/c1-37-27-10-4-23(5-11-27)19-34-32-31(18-26-20-33-17-16-30(26)35-32)36(21-24-6-12-28(38-2)13-7-24)22-25-8-14-29(39-3)15-9-25/h4-15,18,33H,16-17,19-22H2,1-3H3,(H,34,35)
InChIKeyWPSPYPCHNSYVBP-UHFFFAOYSA-N
XLogP5.57
TPSA67.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine?
The IUPAC name of 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine (CID 171842661) is 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine.
What is the SMILES notation for 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine?
The canonical SMILES for 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine is COc1ccc(CNc2nc3c(cc2N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)CNCC3)cc1.
What is the InChIKey of 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine?
The InChIKey is WPSPYPCHNSYVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-37-27-10-4-23(5-11-27)19-34-32-31(18-26-20-33-17-16-30(26)35-32)36(21-24-6-12-28(38-2)13-7-24)22-25-8-14-29(39-3)15-9-25/h4-15,18,33H,16-17,19-22H2,1-3H3,(H,34,35).
What are the key properties of 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine?
2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine has a molecular weight of 524.67 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N,3-N-tris[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2,3-diamine is sourced from PubChem (CID 171842661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).