(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one

C27H24ClN5O — CID 70804560

IUPAC(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
SMILESO=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C27H24ClN5O/c28-22-10-9-20-15-24(22)33-27-29-12-11-23(32-27)21-8-4-7-19(13-21)17-31-26(34)25(30-16-20)14-18-5-2-1-3-6-18/h1-13,15,25,30H,14,16-17H2,(H,31,34)(H,29,32,33)/t25-/m0/s1
InChIKeyDDZSAYZUSQYPDN-VWLOTQADSA-N
MW469.98 g/mol
LogP4.87
Rot. Bonds2

About (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one

(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one (PubChem CID 70804560) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one.

Molecular Properties

Compound Name(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
PubChem CID70804560
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
SMILESO=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C27H24ClN5O/c28-22-10-9-20-15-24(22)33-27-29-12-11-23(32-27)21-8-4-7-19(13-21)17-31-26(34)25(30-16-20)14-18-5-2-1-3-6-18/h1-13,15,25,30H,14,16-17H2,(H,31,34)(H,29,32,33)/t25-/m0/s1
InChIKeyDDZSAYZUSQYPDN-VWLOTQADSA-N
XLogP4.87
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one?
The IUPAC name of (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one (CID 70804560) is (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one.
What is the SMILES notation for (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one?
The canonical SMILES for (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one is O=C1NCc2cccc(c2)-c2ccnc(n2)Nc2cc(ccc2Cl)CN[C@H]1Cc1ccccc1.
What is the InChIKey of (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one?
The InChIKey is DDZSAYZUSQYPDN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24ClN5O/c28-22-10-9-20-15-24(22)33-27-29-12-11-23(32-27)21-8-4-7-19(13-21)17-31-26(34)25(30-16-20)14-18-5-2-1-3-6-18/h1-13,15,25,30H,14,16-17H2,(H,31,34)(H,29,32,33)/t25-/m0/s1.
What are the key properties of (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one?
(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one has a molecular weight of 469.98 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one is sourced from PubChem (CID 70804560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).