methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C24H29N5O6 — CID 121351635

IUPACmethyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1
InChIInChI=1S/C24H29N5O6/c1-24(2)34-14-17(35-24)13-33-16-6-9-20(25-11-16)27-23(31)29-15-5-4-10-28(12-15)19-8-7-18(22(30)32-3)26-21(19)29/h6-9,11,15,17H,4-5,10,12-14H2,1-3H3,(H,25,27,31)/t15-,17+/m0/s1
InChIKeyXTKWEOIVTDTCGM-DOTOQJQBSA-N
MW483.53 g/mol
LogP2.81
Rot. Bonds5

About methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 121351635) has the molecular formula C24H29N5O6 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID121351635
Molecular FormulaC24H29N5O6
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namemethyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1
InChIInChI=1S/C24H29N5O6/c1-24(2)34-14-17(35-24)13-33-16-6-9-20(25-11-16)27-23(31)29-15-5-4-10-28(12-15)19-8-7-18(22(30)32-3)26-21(19)29/h6-9,11,15,17H,4-5,10,12-14H2,1-3H3,(H,25,27,31)/t15-,17+/m0/s1
InChIKeyXTKWEOIVTDTCGM-DOTOQJQBSA-N
XLogP2.81
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Related Compounds

methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 121351725
methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
CID 121351881
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352419
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 137479352
(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 159542453
(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352688
(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
CID 121351761
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157255770
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352252
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352522
8-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-ethyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
CID 145084636
5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824744

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 121351635) is methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(OC[C@@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1.
What is the InChIKey of methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is XTKWEOIVTDTCGM-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H29N5O6/c1-24(2)34-14-17(35-24)13-33-16-6-9-20(25-11-16)27-23(31)29-15-5-4-10-28(12-15)19-8-7-18(22(30)32-3)26-21(19)29/h6-9,11,15,17H,4-5,10,12-14H2,1-3H3,(H,25,27,31)/t15-,17+/m0/s1.
What are the key properties of methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-[[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121351635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).