(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C33H29N5O3 — CID 145416197

IUPAC(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C(C)c1ccc2c(c1)NC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(N3CCc4cccnc4C3=O)cc1)C2=O
InChIInChI=1S/C33H29N5O3/c1-21(2)24-10-13-27-28(18-24)36-31(39)29(19-25-7-3-4-15-34-25)38(32(27)40)20-22-8-11-26(12-9-22)37-17-14-23-6-5-16-35-30(23)33(37)41/h3-13,15-16,18,29H,1,14,17,19-20H2,2H3,(H,36,39)/t29-/m1/s1
InChIKeyBUMWOZOLUAKMSU-GDLZYMKVSA-N
MW543.63 g/mol
LogP4.92
Rot. Bonds6

About (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 145416197) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID145416197
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C(C)c1ccc2c(c1)NC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(N3CCc4cccnc4C3=O)cc1)C2=O
InChIInChI=1S/C33H29N5O3/c1-21(2)24-10-13-27-28(18-24)36-31(39)29(19-25-7-3-4-15-34-25)38(32(27)40)20-22-8-11-26(12-9-22)37-17-14-23-6-5-16-35-30(23)33(37)41/h3-13,15-16,18,29H,1,14,17,19-20H2,2H3,(H,36,39)/t29-/m1/s1
InChIKeyBUMWOZOLUAKMSU-GDLZYMKVSA-N
XLogP4.92
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 145416197) is (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is C=C(C)c1ccc2c(c1)NC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(N3CCc4cccnc4C3=O)cc1)C2=O.
What is the InChIKey of (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is BUMWOZOLUAKMSU-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-21(2)24-10-13-27-28(18-24)36-31(39)29(19-25-7-3-4-15-34-25)38(32(27)40)20-22-8-11-26(12-9-22)37-17-14-23-6-5-16-35-30(23)33(37)41/h3-13,15-16,18,29H,1,14,17,19-20H2,2H3,(H,36,39)/t29-/m1/s1.
What are the key properties of (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 543.63 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)phenyl]methyl]-8-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 145416197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).