14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide

C19H27N5O6S — CID 175712534

IUPAC14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
SMILESCC1COCC2COc3c(nc(C(=O)N[C@H]4CCNC4=O)nc3C(C)(C)S(C)(=O)=O)N12
InChIInChI=1S/C19H27N5O6S/c1-10-7-29-8-11-9-30-13-14(19(2,3)31(4,27)28)22-15(23-16(13)24(10)11)18(26)21-12-5-6-20-17(12)25/h10-12H,5-9H2,1-4H3,(H,20,25)(H,21,26)/t10?,11?,12-/m0/s1
InChIKeyDNITXPVUUBYWCC-MCIGGMRASA-N
MW453.52 g/mol
LogP-0.64
Rot. Bonds4

About 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide

14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide (PubChem CID 175712534) has the molecular formula C19H27N5O6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide.

Molecular Properties

Compound Name14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
PubChem CID175712534
Molecular FormulaC19H27N5O6S
Molecular Weight453.52 g/mol
Exact Mass453.17
IUPAC Name14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
SMILESCC1COCC2COc3c(nc(C(=O)N[C@H]4CCNC4=O)nc3C(C)(C)S(C)(=O)=O)N12
InChIInChI=1S/C19H27N5O6S/c1-10-7-29-8-11-9-30-13-14(19(2,3)31(4,27)28)22-15(23-16(13)24(10)11)18(26)21-12-5-6-20-17(12)25/h10-12H,5-9H2,1-4H3,(H,20,25)(H,21,26)/t10?,11?,12-/m0/s1
InChIKeyDNITXPVUUBYWCC-MCIGGMRASA-N
XLogP-0.64
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The IUPAC name of 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide (CID 175712534) is 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide.
What is the SMILES notation for 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The canonical SMILES for 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide is CC1COCC2COc3c(nc(C(=O)N[C@H]4CCNC4=O)nc3C(C)(C)S(C)(=O)=O)N12.
What is the InChIKey of 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The InChIKey is DNITXPVUUBYWCC-MCIGGMRASA-N. The full InChI is InChI=1S/C19H27N5O6S/c1-10-7-29-8-11-9-30-13-14(19(2,3)31(4,27)28)22-15(23-16(13)24(10)11)18(26)21-12-5-6-20-17(12)25/h10-12H,5-9H2,1-4H3,(H,20,25)(H,21,26)/t10?,11?,12-/m0/s1.
What are the key properties of 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide has a molecular weight of 453.52 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-6-(2-methylsulfonylpropan-2-yl)-N-[(3S)-2-oxopyrrolidin-3-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide is sourced from PubChem (CID 175712534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).