(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide

C22H29ClN6O2 — CID 87057552

IUPAC(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N(C)CC2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C22H29ClN6O2/c1-15-24-26-29(25-15)14-18-11-19(23)8-6-17(18)7-9-20(30)27(5)12-16-10-21(31)28(13-16)22(2,3)4/h6-9,11,16H,10,12-14H2,1-5H3/b9-7+
InChIKeyIKVYTJYGSNNFAI-VQHVLOKHSA-N
MW444.97 g/mol
LogP2.80
Rot. Bonds6

About (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide

(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide (PubChem CID 87057552) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide
PubChem CID87057552
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N(C)CC2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C22H29ClN6O2/c1-15-24-26-29(25-15)14-18-11-19(23)8-6-17(18)7-9-20(30)27(5)12-16-10-21(31)28(13-16)22(2,3)4/h6-9,11,16H,10,12-14H2,1-5H3/b9-7+
InChIKeyIKVYTJYGSNNFAI-VQHVLOKHSA-N
XLogP2.80
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.80
H-Bond Donors ≤ 50
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 (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide (CID 87057552) is (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide is Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N(C)CC2CC(=O)N(C(C)(C)C)C2)n1.
What is the InChIKey of (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is IKVYTJYGSNNFAI-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-15-24-26-29(25-15)14-18-11-19(23)8-6-17(18)7-9-20(30)27(5)12-16-10-21(31)28(13-16)22(2,3)4/h6-9,11,16H,10,12-14H2,1-5H3/b9-7+.
What are the key properties of (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide?
(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 444.97 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 87057552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).