7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 159170877) has the molecular formula C64H76Cl2N12O5 and a molecular weight of 1164.30 g/mol. Its IUPAC name is 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name	7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
PubChem CID	159170877
Molecular Formula	C64H76Cl2N12O5
Molecular Weight	1164.30 g/mol
Exact Mass	1162.54
IUPAC Name	7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
SMILES	C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2Cl)C3)C[C@@H]1C
InChI	InChI=1S/C34H40N6O3.C30H36Cl2N6O2/c1-5-32(42)40-22(2)18-39(19-23(40)3)33-28-12-14-38(31-16-26(41)15-24-9-6-7-11-27(24)31)20-30(28)36-34(29(33)17-35)43-21-25-10-8-13-37(25)4;1-5-27(39)38-19(2)15-37(16-20(38)3)29-22-11-13-36(26-10-6-9-24(31)28(26)32)17-25(22)34-30(23(29)14-33)40-18-21-8-7-12-35(21)4/h5-7,9,11,15-16,22-23,25,41H,1,8,10,12-14,18-21H2,2-4H3;5-6,9-10,19-21H,1,7-8,11-13,15-18H2,2-4H3/t22-,23+,25-;19-,20+,21-/m00/s1
InChIKey	KLRBIHPNXOYMIR-MWWGMDDFSA-N
XLogP	9.37
TPSA	172.11 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	12
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.30
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 159170877) is 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2Cl)C3)C[C@@H]1C.

What is the InChIKey of 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is KLRBIHPNXOYMIR-MWWGMDDFSA-N. The full InChI is InChI=1S/C34H40N6O3.C30H36Cl2N6O2/c1-5-32(42)40-22(2)18-39(19-23(40)3)33-28-12-14-38(31-16-26(41)15-24-9-6-7-11-27(24)31)20-30(28)36-34(29(33)17-35)43-21-25-10-8-13-37(25)4;1-5-27(39)38-19(2)15-37(16-20(38)3)29-22-11-13-36(26-10-6-9-24(31)28(26)32)17-25(22)34-30(23(29)14-33)40-18-21-8-7-12-35(21)4/h5-7,9,11,15-16,22-23,25,41H,1,8,10,12-14,18-21H2,2-4H3;5-6,9-10,19-21H,1,7-8,11-13,15-18H2,2-4H3/t22-,23+,25-;19-,20+,21-/m00/s1.

What are the key properties of 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

Where does this data come from?

All data for 7-(2,3-dichlorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 159170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).