(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide

C26H30N4O4 — CID 92678667

IUPAC(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1OCC
InChIInChI=1S/C26H30N4O4/c1-5-33-22-12-11-19(16-23(22)34-6-2)13-14-27-26(32)18(4)30-21-10-8-7-9-20(21)25-28-24(31)15-17(3)29(25)30/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyRSBVEZKNTGQGLS-SFHVURJKSA-N
MW462.55 g/mol
LogP3.67
Rot. Bonds9

About (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide

(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide (PubChem CID 92678667) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
PubChem CID92678667
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1OCC
InChIInChI=1S/C26H30N4O4/c1-5-33-22-12-11-19(16-23(22)34-6-2)13-14-27-26(32)18(4)30-21-10-8-7-9-20(21)25-28-24(31)15-17(3)29(25)30/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyRSBVEZKNTGQGLS-SFHVURJKSA-N
XLogP3.67
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxypropyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5083539
N-[3-(diethylamino)propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5075453
N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 134060511
1-(2-bromophenyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
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1-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871526
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924453
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 20884240
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592921
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide?
The IUPAC name of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide (CID 92678667) is (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide is CCOc1ccc(CCNC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1OCC.
What is the InChIKey of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide?
The InChIKey is RSBVEZKNTGQGLS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-33-22-12-11-19(16-23(22)34-6-2)13-14-27-26(32)18(4)30-21-10-8-7-9-20(21)25-28-24(31)15-17(3)29(25)30/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,27,32)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide?
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide has a molecular weight of 462.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide is sourced from PubChem (CID 92678667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).