(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C22H23ClN6O3 — CID 135090467

IUPAC(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(c3ccc(Cl)cn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C22H23ClN6O3/c23-16-5-6-21(24-10-16)28-12-19-20(13-28)32-14-17-11-29(27-26-17)7-2-8-31-18-4-1-3-15(9-18)22(30)25-19/h1,3-6,9-11,19-20H,2,7-8,12-14H2,(H,25,30)/t19-,20-/m0/s1
InChIKeyCVUZJSGQFBHLRD-PMACEKPBSA-N
MW454.92 g/mol
LogP2.31
Rot. Bonds1

About (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 135090467) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
PubChem CID135090467
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(c3ccc(Cl)cn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C22H23ClN6O3/c23-16-5-6-21(24-10-16)28-12-19-20(13-28)32-14-17-11-29(27-26-17)7-2-8-31-18-4-1-3-15(9-18)22(30)25-19/h1,3-6,9-11,19-20H,2,7-8,12-14H2,(H,25,30)/t19-,20-/m0/s1
InChIKeyCVUZJSGQFBHLRD-PMACEKPBSA-N
XLogP2.31
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The IUPAC name of (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 135090467) is (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(c3ccc(Cl)cn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2.
What is the InChIKey of (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The InChIKey is CVUZJSGQFBHLRD-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-16-5-6-21(24-10-16)28-12-19-20(13-28)32-14-17-11-29(27-26-17)7-2-8-31-18-4-1-3-15(9-18)22(30)25-19/h1,3-6,9-11,19-20H,2,7-8,12-14H2,(H,25,30)/t19-,20-/m0/s1.
What are the key properties of (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 454.92 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 135090467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).