7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine

C34H48ClN7O3S — CID 147912674

IUPAC7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine
SMILESCc1cc(NC2=CCCC(Nc3cn(C)nc3S(=O)(=O)C(C)C)=C(Cl)C=N2)c2c(c1C1CCN(C3CCNCC3)CC1)C[C@@H](C)O2
InChIInChI=1S/C34H48ClN7O3S/c1-21(2)46(43,44)34-30(20-41(5)40-34)38-28-7-6-8-31(37-19-27(28)35)39-29-17-22(3)32(26-18-23(4)45-33(26)29)24-11-15-42(16-12-24)25-9-13-36-14-10-25/h8,17,19-21,23-25,36,38-39H,6-7,9-16,18H2,1-5H3/t23-/m1/s1
InChIKeyIGLDCEWBXLLBQI-HSZRJFAPSA-N
MW670.32 g/mol
LogP5.85
Rot. Bonds8

About 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine

7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine (PubChem CID 147912674) has the molecular formula C34H48ClN7O3S and a molecular weight of 670.32 g/mol. Its IUPAC name is 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine.

Molecular Properties

Compound Name7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine
PubChem CID147912674
Molecular FormulaC34H48ClN7O3S
Molecular Weight670.32 g/mol
Exact Mass669.32
IUPAC Name7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine
SMILESCc1cc(NC2=CCCC(Nc3cn(C)nc3S(=O)(=O)C(C)C)=C(Cl)C=N2)c2c(c1C1CCN(C3CCNCC3)CC1)C[C@@H](C)O2
InChIInChI=1S/C34H48ClN7O3S/c1-21(2)46(43,44)34-30(20-41(5)40-34)38-28-7-6-8-31(37-19-27(28)35)39-29-17-22(3)32(26-18-23(4)45-33(26)29)24-11-15-42(16-12-24)25-9-13-36-14-10-25/h8,17,19-21,23-25,36,38-39H,6-7,9-16,18H2,1-5H3/t23-/m1/s1
InChIKeyIGLDCEWBXLLBQI-HSZRJFAPSA-N
XLogP5.85
TPSA112.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.32
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine?
The IUPAC name of 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine (CID 147912674) is 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine.
What is the SMILES notation for 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine?
The canonical SMILES for 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine is Cc1cc(NC2=CCCC(Nc3cn(C)nc3S(=O)(=O)C(C)C)=C(Cl)C=N2)c2c(c1C1CCN(C3CCNCC3)CC1)C[C@@H](C)O2.
What is the InChIKey of 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine?
The InChIKey is IGLDCEWBXLLBQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H48ClN7O3S/c1-21(2)46(43,44)34-30(20-41(5)40-34)38-28-7-6-8-31(37-19-27(28)35)39-29-17-22(3)32(26-18-23(4)45-33(26)29)24-11-15-42(16-12-24)25-9-13-36-14-10-25/h8,17,19-21,23-25,36,38-39H,6-7,9-16,18H2,1-5H3/t23-/m1/s1.
What are the key properties of 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine?
7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine has a molecular weight of 670.32 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-4,5-dihydroazocine-2,6-diamine is sourced from PubChem (CID 147912674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).