prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H30N6O4 — CID 89033258

IUPACprop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)N[C@@H]2CCC3C=CC=CC32)nc2ncnn12
InChIInChI=1S/C30H30N6O4/c1-3-14-40-29(39)20-9-10-22-19(17(20)2)11-13-24(22)34-28(38)26-15-25(35-30-31-16-32-36(26)30)27(37)33-23-12-8-18-6-4-5-7-21(18)23/h3-7,9-10,15-16,18,21,23-24H,1,8,11-14H2,2H3,(H,33,37)(H,34,38)/t18?,21?,23-,24+/m1/s1
InChIKeyTZGSYKJWVXDKNN-VJZJYSEDSA-N
MW538.61 g/mol
LogP3.44
Rot. Bonds7

About prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 89033258) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID89033258
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Nameprop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)N[C@@H]2CCC3C=CC=CC32)nc2ncnn12
InChIInChI=1S/C30H30N6O4/c1-3-14-40-29(39)20-9-10-22-19(17(20)2)11-13-24(22)34-28(38)26-15-25(35-30-31-16-32-36(26)30)27(37)33-23-12-8-18-6-4-5-7-21(18)23/h3-7,9-10,15-16,18,21,23-24H,1,8,11-14H2,2H3,(H,33,37)(H,34,38)/t18?,21?,23-,24+/m1/s1
InChIKeyTZGSYKJWVXDKNN-VJZJYSEDSA-N
XLogP3.44
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 89033258) is prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)N[C@@H]2CCC3C=CC=CC32)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is TZGSYKJWVXDKNN-VJZJYSEDSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-3-14-40-29(39)20-9-10-22-19(17(20)2)11-13-24(22)34-28(38)26-15-25(35-30-31-16-32-36(26)30)27(37)33-23-12-8-18-6-4-5-7-21(18)23/h3-7,9-10,15-16,18,21,23-24H,1,8,11-14H2,2H3,(H,33,37)(H,34,38)/t18?,21?,23-,24+/m1/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 89033258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).