2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

C16H20N4O2 — CID 170613236

IUPAC2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESN/C(=C\c1c(N)[nH]c2c1C(CO)NCC2)c1ccccc1O
InChIInChI=1S/C16H20N4O2/c17-11(9-3-1-2-4-14(9)22)7-10-15-12(20-16(10)18)5-6-19-13(15)8-21/h1-4,7,13,19-22H,5-6,8,17-18H2/b11-7-
InChIKeyHOJZXBIITONPLY-XFFZJAGNSA-N
MW300.36 g/mol
LogP0.94
Rot. Bonds3

About 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (PubChem CID 170613236) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
PubChem CID170613236
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
SMILESN/C(=C\c1c(N)[nH]c2c1C(CO)NCC2)c1ccccc1O
InChIInChI=1S/C16H20N4O2/c17-11(9-3-1-2-4-14(9)22)7-10-15-12(20-16(10)18)5-6-19-13(15)8-21/h1-4,7,13,19-22H,5-6,8,17-18H2/b11-7-
InChIKeyHOJZXBIITONPLY-XFFZJAGNSA-N
XLogP0.94
TPSA120.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (CID 170613236) is 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is N/C(=C\c1c(N)[nH]c2c1C(CO)NCC2)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
The InChIKey is HOJZXBIITONPLY-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-11(9-3-1-2-4-14(9)22)7-10-15-12(20-16(10)18)5-6-19-13(15)8-21/h1-4,7,13,19-22H,5-6,8,17-18H2/b11-7-.
What are the key properties of 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?
2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol has a molecular weight of 300.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[2-amino-4-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is sourced from PubChem (CID 170613236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).