2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal

C23H29N5O3 — CID 167276077

IUPAC2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal
SMILESCc1oc2c(N)cccc2c1CN(C)C(O)/C=C/c1cnc(N)c(CCC(N)C=O)c1
InChIInChI=1S/C23H29N5O3/c1-14-19(18-4-3-5-20(25)22(18)31-14)12-28(2)21(30)9-6-15-10-16(23(26)27-11-15)7-8-17(24)13-29/h3-6,9-11,13,17,21,30H,7-8,12,24-25H2,1-2H3,(H2,26,27)/b9-6+
InChIKeyHSSNLEOIYAKGJR-RMKNXTFCSA-N
MW423.52 g/mol
LogP2.22
Rot. Bonds9

About 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal

2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal (PubChem CID 167276077) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal.

Molecular Properties

Compound Name2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal
PubChem CID167276077
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal
SMILESCc1oc2c(N)cccc2c1CN(C)C(O)/C=C/c1cnc(N)c(CCC(N)C=O)c1
InChIInChI=1S/C23H29N5O3/c1-14-19(18-4-3-5-20(25)22(18)31-14)12-28(2)21(30)9-6-15-10-16(23(26)27-11-15)7-8-17(24)13-29/h3-6,9-11,13,17,21,30H,7-8,12,24-25H2,1-2H3,(H2,26,27)/b9-6+
InChIKeyHSSNLEOIYAKGJR-RMKNXTFCSA-N
XLogP2.22
TPSA144.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal?
The IUPAC name of 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal (CID 167276077) is 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal.
What is the SMILES notation for 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal?
The canonical SMILES for 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal is Cc1oc2c(N)cccc2c1CN(C)C(O)/C=C/c1cnc(N)c(CCC(N)C=O)c1.
What is the InChIKey of 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal?
The InChIKey is HSSNLEOIYAKGJR-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-19(18-4-3-5-20(25)22(18)31-14)12-28(2)21(30)9-6-15-10-16(23(26)27-11-15)7-8-17(24)13-29/h3-6,9-11,13,17,21,30H,7-8,12,24-25H2,1-2H3,(H2,26,27)/b9-6+.
What are the key properties of 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal?
2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal has a molecular weight of 423.52 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal is sourced from PubChem (CID 167276077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).