(4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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

C24H27N7O5 — CID 131934032

IUPAC(4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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
SMILESCNc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C24H27N7O5/c1-25-22-17(4-3-7-26-22)24(33)30-12-18-21(13-30)36-14-16-11-31(29-28-16)8-9-35-20-10-15(23(32)27-18)5-6-19(20)34-2/h3-7,10-11,18,21H,8-9,12-14H2,1-2H3,(H,25,26)(H,27,32)/t18-,21-/m0/s1
InChIKeyZIBFLSRLBWIJRR-RXVVDRJESA-N
MW493.52 g/mol
LogP0.96
Rot. Bonds3

About (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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 131934032) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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 CID131934032
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name(4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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
SMILESCNc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C24H27N7O5/c1-25-22-17(4-3-7-26-22)24(33)30-12-18-21(13-30)36-14-16-11-31(29-28-16)8-9-35-20-10-15(23(32)27-18)5-6-19(20)34-2/h3-7,10-11,18,21H,8-9,12-14H2,1-2H3,(H,25,26)(H,27,32)/t18-,21-/m0/s1
InChIKeyZIBFLSRLBWIJRR-RXVVDRJESA-N
XLogP0.96
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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 131934032) is (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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 CNc1ncccc1C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1.
What is the InChIKey of (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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 ZIBFLSRLBWIJRR-RXVVDRJESA-N. The full InChI is InChI=1S/C24H27N7O5/c1-25-22-17(4-3-7-26-22)24(33)30-12-18-21(13-30)36-14-16-11-31(29-28-16)8-9-35-20-10-15(23(32)27-18)5-6-19(20)34-2/h3-7,10-11,18,21H,8-9,12-14H2,1-2H3,(H,25,26)(H,27,32)/t18-,21-/m0/s1.
What are the key properties of (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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-[2-(methylamino)pyridine-3-carbonyl]-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 493.52 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-19-methoxy-6-[2-(methylamino)pyridine-3-carbonyl]-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 131934032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).