(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one

C24H31N7O — CID 167171158

IUPAC(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one
SMILESN[C@H]1C[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21
InChIInChI=1S/C24H31N7O/c25-19-15-17-10-14-31-23(32)20-21(27-28-22(20)29-11-4-1-5-12-29)26-24(31)30(17)13-6-8-16-7-2-3-9-18(16)19/h2-3,7,9,17,19H,1,4-6,8,10-15,25H2,(H,27,28)/t17-,19-/m0/s1
InChIKeyYEMSEGKNIYNKJH-HKUYNNGSSA-N
MW433.56 g/mol
LogP2.72
Rot. Bonds1

About (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one

(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one (PubChem CID 167171158) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one.

Molecular Properties

Compound Name(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one
PubChem CID167171158
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one
SMILESN[C@H]1C[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21
InChIInChI=1S/C24H31N7O/c25-19-15-17-10-14-31-23(32)20-21(27-28-22(20)29-11-4-1-5-12-29)26-24(31)30(17)13-6-8-16-7-2-3-9-18(16)19/h2-3,7,9,17,19H,1,4-6,8,10-15,25H2,(H,27,28)/t17-,19-/m0/s1
InChIKeyYEMSEGKNIYNKJH-HKUYNNGSSA-N
XLogP2.72
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one?
The IUPAC name of (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one (CID 167171158) is (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one.
What is the SMILES notation for (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one?
The canonical SMILES for (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one is N[C@H]1C[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21.
What is the InChIKey of (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one?
The InChIKey is YEMSEGKNIYNKJH-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H31N7O/c25-19-15-17-10-14-31-23(32)20-21(27-28-22(20)29-11-4-1-5-12-29)26-24(31)30(17)13-6-8-16-7-2-3-9-18(16)19/h2-3,7,9,17,19H,1,4-6,8,10-15,25H2,(H,27,28)/t17-,19-/m0/s1.
What are the key properties of (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one?
(13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one has a molecular weight of 433.56 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15S)-15-amino-7-piperidin-1-yl-1,3,5,6,10-pentazapentacyclo[11.11.0.02,10.04,8.016,21]tetracosa-2,4(8),6,16,18,20-hexaen-9-one is sourced from PubChem (CID 167171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).