2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid

C22H24N4O3 — CID 131642644

IUPAC2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid
SMILESCc1ncc2c(n1)C1(CCN(Cc3cn(CC(=O)O)c4ccccc34)C1)COC2
InChIInChI=1S/C22H24N4O3/c1-15-23-8-16-12-29-14-22(21(16)24-15)6-7-25(13-22)9-17-10-26(11-20(27)28)19-5-3-2-4-18(17)19/h2-5,8,10H,6-7,9,11-14H2,1H3,(H,27,28)
InChIKeyYCRLOHRKVMBTHS-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid

2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid (PubChem CID 131642644) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid
PubChem CID131642644
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid
SMILESCc1ncc2c(n1)C1(CCN(Cc3cn(CC(=O)O)c4ccccc34)C1)COC2
InChIInChI=1S/C22H24N4O3/c1-15-23-8-16-12-29-14-22(21(16)24-15)6-7-25(13-22)9-17-10-26(11-20(27)28)19-5-3-2-4-18(17)19/h2-5,8,10H,6-7,9,11-14H2,1H3,(H,27,28)
InChIKeyYCRLOHRKVMBTHS-UHFFFAOYSA-N
XLogP2.50
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528
1-[1'-(naphthalen-1-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
CID 155844108
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
(8R)-1'-[(2-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 124814711
1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655516
2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
CID 131639468
1'-[(4-chlorophenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155832043
1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
CID 131648082
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide
CID 95220646
(8R)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815440
(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid (CID 131642644) is 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid is Cc1ncc2c(n1)C1(CCN(Cc3cn(CC(=O)O)c4ccccc34)C1)COC2.
What is the InChIKey of 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is YCRLOHRKVMBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-23-8-16-12-29-14-22(21(16)24-15)6-7-25(13-22)9-17-10-26(11-20(27)28)19-5-3-2-4-18(17)19/h2-5,8,10H,6-7,9,11-14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid?
2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 131642644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).