(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C32H38N4O7S — CID 165424000

IUPAC(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CCN(c3ccc(S(C)(=O)=O)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C32H38N4O7S/c1-4-35-20-31(37)34-26-14-15-36(30-12-10-25(18-33-30)44(3,39)40)19-29(26)42-21-23-6-5-7-24(16-23)43-28-17-22(9-13-32(35)38)8-11-27(28)41-2/h5-8,10-12,16-18,26,29H,4,9,13-15,19-21H2,1-3H3,(H,34,37)/t26-,29-/m0/s1
InChIKeyWVUVMNQBLKHCIO-WNJJXGMVSA-N
MW622.74 g/mol
LogP3.36
Rot. Bonds4

About (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 165424000) has the molecular formula C32H38N4O7S and a molecular weight of 622.74 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID165424000
Molecular FormulaC32H38N4O7S
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CCN(c3ccc(S(C)(=O)=O)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C32H38N4O7S/c1-4-35-20-31(37)34-26-14-15-36(30-12-10-25(18-33-30)44(3,39)40)19-29(26)42-21-23-6-5-7-24(16-23)43-28-17-22(9-13-32(35)38)8-11-27(28)41-2/h5-8,10-12,16-18,26,29H,4,9,13-15,19-21H2,1-3H3,(H,34,37)/t26-,29-/m0/s1
InChIKeyWVUVMNQBLKHCIO-WNJJXGMVSA-N
XLogP3.36
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Related Compounds

(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165424311
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,15S)-19-ethyl-26-methoxy-12-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165420281
(10S,15S)-19-ethyl-26-methoxy-12-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165426770
(10S,15S)-19-ethyl-26-methoxy-12-[4-(tetrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165423243
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131932747
(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131893280
6-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-N-methylpyridazine-3-carboxamide
CID 165419078
2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]acetic acid
CID 166613479
(10S,14S)-18-cyclopropyl-12-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-24-methoxy-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
CID 131912274
(10S,15S)-25-methoxy-19-methyl-12-(3-methylbutanoyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165423172

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 165424000) is (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CCN(c3ccc(S(C)(=O)=O)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is WVUVMNQBLKHCIO-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H38N4O7S/c1-4-35-20-31(37)34-26-14-15-36(30-12-10-25(18-33-30)44(3,39)40)19-29(26)42-21-23-6-5-7-24(16-23)43-28-17-22(9-13-32(35)38)8-11-27(28)41-2/h5-8,10-12,16-18,26,29H,4,9,13-15,19-21H2,1-3H3,(H,34,37)/t26-,29-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 622.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-26-methoxy-12-(5-methylsulfonyl-2-pyridinyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 165424000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).