1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

C26H32N4O4S — CID 140812338

IUPAC1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21+,22-,23+/m1/s1
InChIKeyBICVGZIZTMOLHN-ACESQOTJSA-N
MW496.63 g/mol
LogP3.19
Rot. Bonds6

About 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 140812338) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
PubChem CID140812338
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21+,22-,23+/m1/s1
InChIKeyBICVGZIZTMOLHN-ACESQOTJSA-N
XLogP3.19
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 140812338) is 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1.
What is the InChIKey of 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The InChIKey is BICVGZIZTMOLHN-ACESQOTJSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21+,22-,23+/m1/s1.
What are the key properties of 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 496.63 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 140812338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).