(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C37H45N7O3S — CID 139428582

IUPAC(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3ccc(OCc4ccccc4)c(n3)SNC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3N1C2
InChIInChI=1S/C37H45N7O3S/c1-37(2)23-28-13-8-20-38-31-16-15-30(47-25-27-11-4-3-5-12-27)36(39-31)48-42-35(45)29-14-17-32(40-34(29)43(37)24-28)44-21-18-33(41-44)46-22-19-26-9-6-7-10-26/h3-5,11-12,14-18,21,26,28H,6-10,13,19-20,22-25H2,1-2H3,(H,38,39)(H,42,45)/t28-/m0/s1
InChIKeyGDXGAYJPEAJQGK-NDEPHWFRSA-N
MW667.88 g/mol
LogP7.45
Rot. Bonds8

About (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139428582) has the molecular formula C37H45N7O3S and a molecular weight of 667.88 g/mol. Its IUPAC name is (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139428582
Molecular FormulaC37H45N7O3S
Molecular Weight667.88 g/mol
Exact Mass667.33
IUPAC Name(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3ccc(OCc4ccccc4)c(n3)SNC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3N1C2
InChIInChI=1S/C37H45N7O3S/c1-37(2)23-28-13-8-20-38-31-16-15-30(47-25-27-11-4-3-5-12-27)36(39-31)48-42-35(45)29-14-17-32(40-34(29)43(37)24-28)44-21-18-33(41-44)46-22-19-26-9-6-7-10-26/h3-5,11-12,14-18,21,26,28H,6-10,13,19-20,22-25H2,1-2H3,(H,38,39)(H,42,45)/t28-/m0/s1
InChIKeyGDXGAYJPEAJQGK-NDEPHWFRSA-N
XLogP7.45
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139428582) is (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3ccc(OCc4ccccc4)c(n3)SNC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3N1C2.
What is the InChIKey of (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is GDXGAYJPEAJQGK-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H45N7O3S/c1-37(2)23-28-13-8-20-38-31-16-15-30(47-25-27-11-4-3-5-12-27)36(39-31)48-42-35(45)29-14-17-32(40-34(29)43(37)24-28)44-21-18-33(41-44)46-22-19-26-9-6-7-10-26/h3-5,11-12,14-18,21,26,28H,6-10,13,19-20,22-25H2,1-2H3,(H,38,39)(H,42,45)/t28-/m0/s1.
What are the key properties of (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 667.88 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139428582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).