(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C23H29N7O5 — CID 131916530

IUPAC(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(Cc3nnc(C(C)C)o3)C[C@@H]1NC2=O
InChIInChI=1S/C23H29N7O5/c1-14(2)23-27-26-21(35-23)12-29-10-17-20(11-29)34-13-16-9-30(28-25-16)6-7-33-19-8-15(22(31)24-17)4-5-18(19)32-3/h4-5,8-9,14,17,20H,6-7,10-13H2,1-3H3,(H,24,31)/t17-,20-/m0/s1
InChIKeyJSIGOEFAVCTXOI-PXNSSMCTSA-N
MW483.53 g/mol
LogP1.39
Rot. Bonds4

About (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131916530) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
PubChem CID131916530
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(Cc3nnc(C(C)C)o3)C[C@@H]1NC2=O
InChIInChI=1S/C23H29N7O5/c1-14(2)23-27-26-21(35-23)12-29-10-17-20(11-29)34-13-16-9-30(28-25-16)6-7-33-19-8-15(22(31)24-17)4-5-18(19)32-3/h4-5,8-9,14,17,20H,6-7,10-13H2,1-3H3,(H,24,31)/t17-,20-/m0/s1
InChIKeyJSIGOEFAVCTXOI-PXNSSMCTSA-N
XLogP1.39
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The IUPAC name of (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131916530) is (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.
What is the SMILES notation for (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The canonical SMILES for (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(Cc3nnc(C(C)C)o3)C[C@@H]1NC2=O.
What is the InChIKey of (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The InChIKey is JSIGOEFAVCTXOI-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-14(2)23-27-26-21(35-23)12-29-10-17-20(11-29)34-13-16-9-30(28-25-16)6-7-33-19-8-15(22(31)24-17)4-5-18(19)32-3/h4-5,8-9,14,17,20H,6-7,10-13H2,1-3H3,(H,24,31)/t17-,20-/m0/s1.
What are the key properties of (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 483.53 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131916530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).