N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C23H23N5O3 — CID 150629950

IUPACN-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(OC)c1
InChIInChI=1S/C23H23N5O3/c1-3-21(29)25-16-8-9-18(20(12-16)31-2)22(30)28-11-10-17(14-28)26-23-24-13-15-6-4-5-7-19(15)27-23/h3-9,12-13,17H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t17-/m1/s1
InChIKeyIXRHEVMMVUNFRH-QGZVFWFLSA-N
MW417.47 g/mol
LogP3.09
Rot. Bonds6

About N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 150629950) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID150629950
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(OC)c1
InChIInChI=1S/C23H23N5O3/c1-3-21(29)25-16-8-9-18(20(12-16)31-2)22(30)28-11-10-17(14-28)26-23-24-13-15-6-4-5-7-19(15)27-23/h3-9,12-13,17H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t17-/m1/s1
InChIKeyIXRHEVMMVUNFRH-QGZVFWFLSA-N
XLogP3.09
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 150629950) is N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(OC)c1.
What is the InChIKey of N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is IXRHEVMMVUNFRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-21(29)25-16-8-9-18(20(12-16)31-2)22(30)28-11-10-17(14-28)26-23-24-13-15-6-4-5-7-19(15)27-23/h3-9,12-13,17H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t17-/m1/s1.
What are the key properties of N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 150629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).