(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one

C25H33N7O — CID 167171157

IUPAC(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one
SMILESN[C@H]1CC[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21
InChIInChI=1S/C25H33N7O/c26-20-11-10-18-12-16-32-24(33)21-22(28-29-23(21)30-13-4-1-5-14-30)27-25(32)31(18)15-6-8-17-7-2-3-9-19(17)20/h2-3,7,9,18,20H,1,4-6,8,10-16,26H2,(H,28,29)/t18-,20+/m1/s1
InChIKeyORCUCOIFJSYEEE-QUCCMNQESA-N
MW447.59 g/mol
LogP3.12
Rot. Bonds1

About (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one

(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one (PubChem CID 167171157) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one.

Molecular Properties

Compound Name(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one
PubChem CID167171157
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one
SMILESN[C@H]1CC[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21
InChIInChI=1S/C25H33N7O/c26-20-11-10-18-12-16-32-24(33)21-22(28-29-23(21)30-13-4-1-5-14-30)27-25(32)31(18)15-6-8-17-7-2-3-9-19(17)20/h2-3,7,9,18,20H,1,4-6,8,10-16,26H2,(H,28,29)/t18-,20+/m1/s1
InChIKeyORCUCOIFJSYEEE-QUCCMNQESA-N
XLogP3.12
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one?
The IUPAC name of (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one (CID 167171157) is (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one.
What is the SMILES notation for (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one?
The canonical SMILES for (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one is N[C@H]1CC[C@@H]2CCn3c(nc4[nH]nc(N5CCCCC5)c4c3=O)N2CCCc2ccccc21.
What is the InChIKey of (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one?
The InChIKey is ORCUCOIFJSYEEE-QUCCMNQESA-N. The full InChI is InChI=1S/C25H33N7O/c26-20-11-10-18-12-16-32-24(33)21-22(28-29-23(21)30-13-4-1-5-14-30)27-25(32)31(18)15-6-8-17-7-2-3-9-19(17)20/h2-3,7,9,18,20H,1,4-6,8,10-16,26H2,(H,28,29)/t18-,20+/m1/s1.
What are the key properties of (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one?
(1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one has a molecular weight of 447.59 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-amino-20-piperidin-1-yl-14,16,18,19,23-pentazapentacyclo[12.11.0.05,10.015,23.017,21]pentacosa-5,7,9,15,17(21),19-hexaen-22-one is sourced from PubChem (CID 167171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).