cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

C16H21IN4O5 — CID 89040201

IUPACcis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C(=O)N[C@]2(C(=O)O)C[C@H]2I)C1
InChIInChI=1S/C16H21IN4O5/c1-15(2,3)26-14(25)21-6-8-5-18-20-11(8)9(7-21)12(22)19-16(13(23)24)4-10(16)17/h5,9-10H,4,6-7H2,1-3H3,(H,18,20)(H,19,22)(H,23,24)/t9?,10-,16-/m1/s1
InChIKeyMQNQVTYENXEPCV-MVHXDWSJSA-N
MW476.27 g/mol
LogP1.39
Rot. Bonds3

About cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 89040201) has the molecular formula C16H21IN4O5 and a molecular weight of 476.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID89040201
Molecular FormulaC16H21IN4O5
Molecular Weight476.27 g/mol
Exact Mass476.06
IUPAC Namecis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C(=O)N[C@]2(C(=O)O)C[C@H]2I)C1
InChIInChI=1S/C16H21IN4O5/c1-15(2,3)26-14(25)21-6-8-5-18-20-11(8)9(7-21)12(22)19-16(13(23)24)4-10(16)17/h5,9-10H,4,6-7H2,1-3H3,(H,18,20)(H,19,22)(H,23,24)/t9?,10-,16-/m1/s1
InChIKeyMQNQVTYENXEPCV-MVHXDWSJSA-N
XLogP1.39
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 89040201) is cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C(=O)N[C@]2(C(=O)O)C[C@H]2I)C1.
What is the InChIKey of cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is MQNQVTYENXEPCV-MVHXDWSJSA-N. The full InChI is InChI=1S/C16H21IN4O5/c1-15(2,3)26-14(25)21-6-8-5-18-20-11(8)9(7-21)12(22)19-16(13(23)24)4-10(16)17/h5,9-10H,4,6-7H2,1-3H3,(H,18,20)(H,19,22)(H,23,24)/t9?,10-,16-/m1/s1.
What are the key properties of cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 476.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89040201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).