(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid

C31H34N6O6 — CID 137341680

IUPAC(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
SMILESO=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2Oc2ccc(cc2)CN1
InChIInChI=1S/C31H34N6O6/c38-28-19-42-25-11-22(10-23(12-25)30(40)41)29(39)35-26-17-36(18-27(26)43-24-6-4-20(5-7-24)13-32-28)16-21-14-33-31(34-15-21)37-8-2-1-3-9-37/h4-7,10-12,14-15,26-27H,1-3,8-9,13,16-19H2,(H,32,38)(H,35,39)(H,40,41)/t26-,27-/m0/s1
InChIKeyTUSPJOYKWRFXDA-SVBPBHIXSA-N
MW586.65 g/mol
LogP2.24
Rot. Bonds4

About (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid

(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid (PubChem CID 137341680) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
PubChem CID137341680
Molecular FormulaC31H34N6O6
Molecular Weight586.65 g/mol
Exact Mass586.25
IUPAC Name(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
SMILESO=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2Oc2ccc(cc2)CN1
InChIInChI=1S/C31H34N6O6/c38-28-19-42-25-11-22(10-23(12-25)30(40)41)29(39)35-26-17-36(18-27(26)43-24-6-4-20(5-7-24)13-32-28)16-21-14-33-31(34-15-21)37-8-2-1-3-9-37/h4-7,10-12,14-15,26-27H,1-3,8-9,13,16-19H2,(H,32,38)(H,35,39)(H,40,41)/t26-,27-/m0/s1
InChIKeyTUSPJOYKWRFXDA-SVBPBHIXSA-N
XLogP2.24
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?
The IUPAC name of (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid (CID 137341680) is (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid.
What is the SMILES notation for (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?
The canonical SMILES for (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid is O=C1COc2cc(C(=O)O)cc(c2)C(=O)N[C@H]2CN(Cc3cnc(N4CCCCC4)nc3)C[C@@H]2Oc2ccc(cc2)CN1.
What is the InChIKey of (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?
The InChIKey is TUSPJOYKWRFXDA-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H34N6O6/c38-28-19-42-25-11-22(10-23(12-25)30(40)41)29(39)35-26-17-36(18-27(26)43-24-6-4-20(5-7-24)13-32-28)16-21-14-33-31(34-15-21)37-8-2-1-3-9-37/h4-7,10-12,14-15,26-27H,1-3,8-9,13,16-19H2,(H,32,38)(H,35,39)(H,40,41)/t26-,27-/m0/s1.
What are the key properties of (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid?
(3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid has a molecular weight of 586.65 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-9,17-dioxo-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid is sourced from PubChem (CID 137341680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).