2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide

C25H26N4O2 — CID 159441023

IUPAC2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
SMILESC=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-3-17(2)24(30)27-21-10-8-19(9-11-21)25(31)29-13-12-18(16-29)14-23-26-15-20-6-4-5-7-22(20)28-23/h4-11,15,18H,2-3,12-14,16H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyQEGUPQRHQPEDQP-SFHVURJKSA-N
MW414.51 g/mol
LogP4.24
Rot. Bonds6

About 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide

2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide (PubChem CID 159441023) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
PubChem CID159441023
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
SMILESC=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-3-17(2)24(30)27-21-10-8-19(9-11-21)25(31)29-13-12-18(16-29)14-23-26-15-20-6-4-5-7-22(20)28-23/h4-11,15,18H,2-3,12-14,16H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyQEGUPQRHQPEDQP-SFHVURJKSA-N
XLogP4.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S)-3-[(6-chloroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 157396801
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
CID 162690060
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one
CID 158101440
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
pyridazin-4-yl-[3-(quinolin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 110111706
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 159950056

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide?
The IUPAC name of 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide (CID 159441023) is 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide.
What is the SMILES notation for 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide?
The canonical SMILES for 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide is C=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide?
The InChIKey is QEGUPQRHQPEDQP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-3-17(2)24(30)27-21-10-8-19(9-11-21)25(31)29-13-12-18(16-29)14-23-26-15-20-6-4-5-7-22(20)28-23/h4-11,15,18H,2-3,12-14,16H2,1H3,(H,27,30)/t18-/m0/s1.
What are the key properties of 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide?
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide has a molecular weight of 414.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide is sourced from PubChem (CID 159441023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).