(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C30H39N7O4S — CID 139400193

IUPAC(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2
InChIInChI=1S/C30H39N7O4S/c1-30(2)18-20-4-3-14-35-15-12-27(33-35)42(39,40)34-29(38)24-9-10-25(31-28(24)36(30)19-20)37-16-11-26(32-37)41-17-13-23(21-5-6-21)22-7-8-22/h9-12,15-16,20-23H,3-8,13-14,17-19H2,1-2H3,(H,34,38)/t20-/m1/s1
InChIKeyABSUYJXVRLPGTO-HXUWFJFHSA-N
MW593.75 g/mol
LogP4.19
Rot. Bonds7

About (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400193) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400193
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC Name(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2
InChIInChI=1S/C30H39N7O4S/c1-30(2)18-20-4-3-14-35-15-12-27(33-35)42(39,40)34-29(38)24-9-10-25(31-28(24)36(30)19-20)37-16-11-26(32-37)41-17-13-23(21-5-6-21)22-7-8-22/h9-12,15-16,20-23H,3-8,13-14,17-19H2,1-2H3,(H,34,38)/t20-/m1/s1
InChIKeyABSUYJXVRLPGTO-HXUWFJFHSA-N
XLogP4.19
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400193) is (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(C)C[C@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3N1C2.
What is the InChIKey of (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is ABSUYJXVRLPGTO-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-30(2)18-20-4-3-14-35-15-12-27(33-35)42(39,40)34-29(38)24-9-10-25(31-28(24)36(30)19-20)37-16-11-26(32-37)41-17-13-23(21-5-6-21)22-7-8-22/h9-12,15-16,20-23H,3-8,13-14,17-19H2,1-2H3,(H,34,38)/t20-/m1/s1.
What are the key properties of (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 593.75 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).