N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide

C27H27N5O3 — CID 176709163

IUPACN-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3nn(C)cc3c2)C1=O)C(=O)N(C)CC1CC1
InChIInChI=1S/C27H27N5O3/c1-16(26(34)30(3)13-18-8-9-18)28-25(33)17(2)32-15-23-21(6-5-7-22(23)27(32)35)19-10-11-24-20(12-19)14-31(4)29-24/h5-7,10-12,14,18H,1-2,8-9,13,15H2,3-4H3,(H,28,33)
InChIKeyIPJFQGGCWWUXLS-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.21
Rot. Bonds7

About N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide

N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 176709163) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
PubChem CID176709163
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3nn(C)cc3c2)C1=O)C(=O)N(C)CC1CC1
InChIInChI=1S/C27H27N5O3/c1-16(26(34)30(3)13-18-8-9-18)28-25(33)17(2)32-15-23-21(6-5-7-22(23)27(32)35)19-10-11-24-20(12-19)14-31(4)29-24/h5-7,10-12,14,18H,1-2,8-9,13,15H2,3-4H3,(H,28,33)
InChIKeyIPJFQGGCWWUXLS-UHFFFAOYSA-N
XLogP3.21
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide?
The IUPAC name of N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide (CID 176709163) is N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3nn(C)cc3c2)C1=O)C(=O)N(C)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide?
The InChIKey is IPJFQGGCWWUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-16(26(34)30(3)13-18-8-9-18)28-25(33)17(2)32-15-23-21(6-5-7-22(23)27(32)35)19-10-11-24-20(12-19)14-31(4)29-24/h5-7,10-12,14,18H,1-2,8-9,13,15H2,3-4H3,(H,28,33).
What are the key properties of N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide?
N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 469.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-methyl-2-[2-[7-(2-methylindazol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 176709163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).