2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one

C19H25N5O3 — CID 137097315

IUPAC2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
SMILESNC[C@H]1CCCN1C(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1
InChIInChI=1S/C19H25N5O3/c20-10-13-4-3-7-24(13)19(26)16-11-23(8-9-27-16)12-17-21-15-6-2-1-5-14(15)18(25)22-17/h1-2,5-6,13,16H,3-4,7-12,20H2,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyCIFWNVIZGSVEPL-CJNGLKHVSA-N
MW371.44 g/mol
LogP0.07
Rot. Bonds4

About 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one

2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one (PubChem CID 137097315) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
PubChem CID137097315
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
SMILESNC[C@H]1CCCN1C(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1
InChIInChI=1S/C19H25N5O3/c20-10-13-4-3-7-24(13)19(26)16-11-23(8-9-27-16)12-17-21-15-6-2-1-5-14(15)18(25)22-17/h1-2,5-6,13,16H,3-4,7-12,20H2,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyCIFWNVIZGSVEPL-CJNGLKHVSA-N
XLogP0.07
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one (CID 137097315) is 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one is NC[C@H]1CCCN1C(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1.
What is the InChIKey of 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is CIFWNVIZGSVEPL-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H25N5O3/c20-10-13-4-3-7-24(13)19(26)16-11-23(8-9-27-16)12-17-21-15-6-2-1-5-14(15)18(25)22-17/h1-2,5-6,13,16H,3-4,7-12,20H2,(H,21,22,25)/t13-,16+/m1/s1.
What are the key properties of 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one?
2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 371.44 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137097315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).