4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile

About 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile

4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile (PubChem CID 156577443) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name	4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile
PubChem CID	156577443
Molecular Formula	C24H28N4O3
Molecular Weight	420.51 g/mol
Exact Mass	420.22
IUPAC Name	4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile
SMILES	COc1cc(C#N)ccc1[C@H]1C(C(N)O)=C(C)Nc2c(C)cnc(OCCC3CC3)c21
InChI	InChI=1S/C24H28N4O3/c1-13-12-27-24(31-9-8-15-4-5-15)21-20(19(23(26)29)14(2)28-22(13)21)17-7-6-16(11-25)10-18(17)30-3/h6-7,10,12,15,20,23,28-29H,4-5,8-9,26H2,1-3H3/t20-,23?/m0/s1
InChIKey	IJLVUPDTEIQYRR-AJZOCDQUSA-N
XLogP	3.56
TPSA	113.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile?

The IUPAC name of 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile (CID 156577443) is 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile.

What is the SMILES notation for 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile?

The canonical SMILES for 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1[C@H]1C(C(N)O)=C(C)Nc2c(C)cnc(OCCC3CC3)c21.

What is the InChIKey of 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile?

The InChIKey is IJLVUPDTEIQYRR-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-13-12-27-24(31-9-8-15-4-5-15)21-20(19(23(26)29)14(2)28-22(13)21)17-7-6-16(11-25)10-18(17)30-3/h6-7,10,12,15,20,23,28-29H,4-5,8-9,26H2,1-3H3/t20-,23?/m0/s1.

What are the key properties of 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile?

4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile has a molecular weight of 420.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-3-[amino(hydroxy)methyl]-5-(2-cyclopropylethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 156577443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).