(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride

C28H35ClN4O6 — CID 154918368

IUPAC(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CC3CCNCC3)C[C@@H]1NC2=O.Cl
InChIInChI=1S/C28H34N4O6.ClH/c1-36-23-7-4-20-13-24(23)37-17-26(33)30-14-19-2-5-21(6-3-19)38-25-16-32(15-22(25)31-28(20)35)27(34)12-18-8-10-29-11-9-18;/h2-7,13,18,22,25,29H,8-12,14-17H2,1H3,(H,30,33)(H,31,35);1H/t22-,25-;/m0./s1
InChIKeyVSYXVBRXWPXZPH-YSCHMLPRSA-N
MW559.06 g/mol
LogP1.90
Rot. Bonds3

About (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride

(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride (PubChem CID 154918368) has the molecular formula C28H35ClN4O6 and a molecular weight of 559.06 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride.

Molecular Properties

Compound Name(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
PubChem CID154918368
Molecular FormulaC28H35ClN4O6
Molecular Weight559.06 g/mol
Exact Mass558.22
IUPAC Name(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CC3CCNCC3)C[C@@H]1NC2=O.Cl
InChIInChI=1S/C28H34N4O6.ClH/c1-36-23-7-4-20-13-24(23)37-17-26(33)30-14-19-2-5-21(6-3-19)38-25-16-32(15-22(25)31-28(20)35)27(34)12-18-8-10-29-11-9-18;/h2-7,13,18,22,25,29H,8-12,14-17H2,1H3,(H,30,33)(H,31,35);1H/t22-,25-;/m0./s1
InChIKeyVSYXVBRXWPXZPH-YSCHMLPRSA-N
XLogP1.90
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride with MolForge

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Related Compounds

(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539
(3S,7S)-13-methoxy-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135097576
(3S,7S)-5-(4-hydroxy-1-methylpiperidine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095133
(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135111674
(3S,7S)-5-(1-ethyl-2-oxopyridine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135113660
(3S,7S)-5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135106869
(3S,7S)-13-methoxy-5-(5-methyl-1,3-oxazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163317799
(3S,7S)-13-methoxy-5-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164693061
(3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164694273
(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163308799

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride?
The IUPAC name of (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride (CID 154918368) is (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride.
What is the SMILES notation for (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride?
The canonical SMILES for (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CC3CCNCC3)C[C@@H]1NC2=O.Cl.
What is the InChIKey of (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride?
The InChIKey is VSYXVBRXWPXZPH-YSCHMLPRSA-N. The full InChI is InChI=1S/C28H34N4O6.ClH/c1-36-23-7-4-20-13-24(23)37-17-26(33)30-14-19-2-5-21(6-3-19)38-25-16-32(15-22(25)31-28(20)35)27(34)12-18-8-10-29-11-9-18;/h2-7,13,18,22,25,29H,8-12,14-17H2,1H3,(H,30,33)(H,31,35);1H/t22-,25-;/m0./s1.
What are the key properties of (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride?
(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride has a molecular weight of 559.06 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride is sourced from PubChem (CID 154918368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).