1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine

C30H34N8O2 — CID 145013632

IUPAC1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine
SMILESC=C(Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1)N[C@@H]1CN(CCOC)C[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C30H34N8O2/c1-20-28(22-16-31-36(3)17-22)35-38(23-10-6-5-7-11-23)29(20)33-21(2)32-26-19-37(14-15-39-4)18-24(26)30-34-25-12-8-9-13-27(25)40-30/h5-13,16-17,24,26,32-33H,2,14-15,18-19H2,1,3-4H3/t24-,26-/m1/s1
InChIKeyRNQJDYVNFXELGY-AOYPEHQESA-N
MW538.66 g/mol
LogP4.31
Rot. Bonds10

About 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine

1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine (PubChem CID 145013632) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine
PubChem CID145013632
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Name1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine
SMILESC=C(Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1)N[C@@H]1CN(CCOC)C[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C30H34N8O2/c1-20-28(22-16-31-36(3)17-22)35-38(23-10-6-5-7-11-23)29(20)33-21(2)32-26-19-37(14-15-39-4)18-24(26)30-34-25-12-8-9-13-27(25)40-30/h5-13,16-17,24,26,32-33H,2,14-15,18-19H2,1,3-4H3/t24-,26-/m1/s1
InChIKeyRNQJDYVNFXELGY-AOYPEHQESA-N
XLogP4.31
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 53311694
3-(1,3-Benzoxazol-2-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine;hydrochloride
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1-[4-[4-[6-Amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;hydrochloride
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CID 162663166
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N,N-dimethyl-1,3-benzoxazol-5-amine
CID 44256205
3-(5-Morpholin-4-yl-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44256240
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-N-phenyl-1,3-benzoxazol-5-amine
CID 44256244
US10640495, Example I-616
CID 135230802
N-[2-(1,3-benzoxazol-2-yl)-5-methylpyrazol-3-yl]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine (CID 145013632) is 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine is C=C(Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1)N[C@@H]1CN(CCOC)C[C@H]1c1nc2ccccc2o1.
What is the InChIKey of 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine?
The InChIKey is RNQJDYVNFXELGY-AOYPEHQESA-N. The full InChI is InChI=1S/C30H34N8O2/c1-20-28(22-16-31-36(3)17-22)35-38(23-10-6-5-7-11-23)29(20)33-21(2)32-26-19-37(14-15-39-4)18-24(26)30-34-25-12-8-9-13-27(25)40-30/h5-13,16-17,24,26,32-33H,2,14-15,18-19H2,1,3-4H3/t24-,26-/m1/s1.
What are the key properties of 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine?
1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine has a molecular weight of 538.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,4R)-4-(1,3-benzoxazol-2-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-N'-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]ethene-1,1-diamine is sourced from PubChem (CID 145013632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).