(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C27H27N3O4 — CID 124860400

IUPAC(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12
InChIInChI=1S/C27H27N3O4/c1-34-24-14-12-18(17-7-2-3-8-19(17)24)23-11-6-16-30(23)25(31)15-13-22-27(33)28-21-10-5-4-9-20(21)26(32)29-22/h2-5,7-10,12,14,22-23H,6,11,13,15-16H2,1H3,(H,28,33)(H,29,32)/t22-,23-/m1/s1
InChIKeyBSPWEHLYRPJMNC-DHIUTWEWSA-N
MW457.53 g/mol
LogP4.04
Rot. Bonds5

About (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 124860400) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID124860400
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12
InChIInChI=1S/C27H27N3O4/c1-34-24-14-12-18(17-7-2-3-8-19(17)24)23-11-6-16-30(23)25(31)15-13-22-27(33)28-21-10-5-4-9-20(21)26(32)29-22/h2-5,7-10,12,14,22-23H,6,11,13,15-16H2,1H3,(H,28,33)(H,29,32)/t22-,23-/m1/s1
InChIKeyBSPWEHLYRPJMNC-DHIUTWEWSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

5-methoxy-1-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylpyridin-4-one
CID 124879342
(3R)-3-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829693
N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 126417886
(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51834816
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
CID 97488818
(3R)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829815
(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829896
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125432865
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 124860400) is (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is COc1ccc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12.
What is the InChIKey of (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is BSPWEHLYRPJMNC-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-24-14-12-18(17-7-2-3-8-19(17)24)23-11-6-16-30(23)25(31)15-13-22-27(33)28-21-10-5-4-9-20(21)26(32)29-22/h2-5,7-10,12,14,22-23H,6,11,13,15-16H2,1H3,(H,28,33)(H,29,32)/t22-,23-/m1/s1.
What are the key properties of (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 457.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 124860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).