N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C50H50N10O5 — CID 123615009

IUPACN-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3cccc(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)n3)cc2O1
InChIInChI=1S/C50H50N10O5/c61-49(51-21-4-24-56-27-29-63-30-28-56)46-34-58(33-37-13-18-40(19-14-37)60-26-6-23-53-60)43-20-15-38(31-45(43)65-46)41-7-3-10-48(54-41)55-50(62)47-35-57(42-8-1-2-9-44(42)64-47)32-36-11-16-39(17-12-36)59-25-5-22-52-59/h1-3,5-20,22-23,25-26,31,46-47H,4,21,24,27-30,32-35H2,(H,51,61)(H,54,55,62)
InChIKeyOXNTWGBUUMCXPE-UHFFFAOYSA-N
MW871.02 g/mol
LogP6.13
Rot. Bonds14

About N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123615009) has the molecular formula C50H50N10O5 and a molecular weight of 871.02 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123615009
Molecular FormulaC50H50N10O5
Molecular Weight871.02 g/mol
Exact Mass870.40
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3cccc(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)n3)cc2O1
InChIInChI=1S/C50H50N10O5/c61-49(51-21-4-24-56-27-29-63-30-28-56)46-34-58(33-37-13-18-40(19-14-37)60-26-6-23-53-60)43-20-15-38(31-45(43)65-46)41-7-3-10-48(54-41)55-50(62)47-35-57(42-8-1-2-9-44(42)64-47)32-36-11-16-39(17-12-36)59-25-5-22-52-59/h1-3,5-20,22-23,25-26,31,46-47H,4,21,24,27-30,32-35H2,(H,51,61)(H,54,55,62)
InChIKeyOXNTWGBUUMCXPE-UHFFFAOYSA-N
XLogP6.13
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-(3-hydroxy-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118110250
N-(2-methylpropyl)-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159094
N-(2-methylbutan-2-yl)-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159104
2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159111
N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159114
N-tert-butyl-2-[3-[6-ethyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159133
N-propan-2-yl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159140
N-tert-butyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159150
N-(2-methylpropyl)-2-[3-[6-propan-2-yl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159210
N-propan-2-yl-2-[3-[6-propan-2-yl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159244
2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 124159247
N-pentan-3-yl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159270

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123615009) is N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCCN1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(-c3cccc(NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)n3)cc2O1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OXNTWGBUUMCXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N10O5/c61-49(51-21-4-24-56-27-29-63-30-28-56)46-34-58(33-37-13-18-40(19-14-37)60-26-6-23-53-60)43-20-15-38(31-45(43)65-46)41-7-3-10-48(54-41)55-50(62)47-35-57(42-8-1-2-9-44(42)64-47)32-36-11-16-39(17-12-36)59-25-5-22-52-59/h1-3,5-20,22-23,25-26,31,46-47H,4,21,24,27-30,32-35H2,(H,51,61)(H,54,55,62).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 871.02 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-7-[6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123615009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).