N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide

C24H28N4O5 — CID 146635162

IUPACN-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide
SMILESCNC(O)c1cnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(OC)cc3[C@H]3COCCO3)cc12
InChIInChI=1S/C24H28N4O5/c1-25-24(30)18-11-26-22(28-23(29)13-3-4-13)21-17(18)10-19(27-21)15-6-5-14(31-2)9-16(15)20-12-32-7-8-33-20/h5-6,9-11,13,20,24-25,27,30H,3-4,7-8,12H2,1-2H3,(H,26,28,29)/t20-,24?/m1/s1
InChIKeyBOIGCAGGWRVNLN-CGHJUBPDSA-N
MW452.51 g/mol
LogP2.89
Rot. Bonds7

About N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide

N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide (PubChem CID 146635162) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide
PubChem CID146635162
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide
SMILESCNC(O)c1cnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(OC)cc3[C@H]3COCCO3)cc12
InChIInChI=1S/C24H28N4O5/c1-25-24(30)18-11-26-22(28-23(29)13-3-4-13)21-17(18)10-19(27-21)15-6-5-14(31-2)9-16(15)20-12-32-7-8-33-20/h5-6,9-11,13,20,24-25,27,30H,3-4,7-8,12H2,1-2H3,(H,26,28,29)/t20-,24?/m1/s1
InChIKeyBOIGCAGGWRVNLN-CGHJUBPDSA-N
XLogP2.89
TPSA117.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[hydroxy(methylamino)methyl]-2-[4-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide
CID 146644362
7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592200
methyl 2-[3-(azetidin-1-yl)-2-cyanophenyl]-7-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635236
7-(cyclopropanecarbonylamino)-N-methyl-2-[2-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146634379
N-[4-(methylaminomethyl)-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide
CID 146634559
7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592237
7-(cyclopropanecarbonylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592193
N-[5-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627223
1-(1,4-dioxan-2-yl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 62800106
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]oxolane-3-carboxamide
CID 118795023
methyl 1-(cyclopropanecarbonylamino)-9H-pyrido[3,4-b]indole-7-carboxylate
CID 163408833
1-(1,4-dioxan-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 55119570

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide (CID 146635162) is N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide is CNC(O)c1cnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(OC)cc3[C@H]3COCCO3)cc12.
What is the InChIKey of N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide?
The InChIKey is BOIGCAGGWRVNLN-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-25-24(30)18-11-26-22(28-23(29)13-3-4-13)21-17(18)10-19(27-21)15-6-5-14(31-2)9-16(15)20-12-32-7-8-33-20/h5-6,9-11,13,20,24-25,27,30H,3-4,7-8,12H2,1-2H3,(H,26,28,29)/t20-,24?/m1/s1.
What are the key properties of N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide?
N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide has a molecular weight of 452.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2S)-1,4-dioxan-2-yl]-4-methoxyphenyl]-4-[hydroxy(methylamino)methyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 146635162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).