N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide

C55H52N8O11 — CID 176709431

IUPACN-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cc(C3CCN(C(=O)C(=C)NC(=O)C(=C)N4Cc5c(cccc5-c5ccc6c(c5)N(C)C(=O)CO6)C4=O)CC3)cc2-c2ccc3c(c2)N(C)C(=O)CO3)C1=O)C(=O)N1CCOCC1
InChIInChI=1S/C55H52N8O11/c1-30(56-50(66)32(3)62-26-42-38(8-7-9-39(42)54(62)70)35-10-12-46-44(24-35)58(5)48(64)28-73-46)52(68)60-16-14-34(15-17-60)37-22-40(36-11-13-47-45(25-36)59(6)49(65)29-74-47)43-27-63(55(71)41(43)23-37)33(4)51(67)57-31(2)53(69)61-18-20-72-21-19-61/h7-13,22-25,34H,1-4,14-21,26-29H2,5-6H3,(H,56,66)(H,57,67)
InChIKeyLZVSFGNJINNBBR-UHFFFAOYSA-N
MW1001.07 g/mol
LogP4.19
Rot. Bonds11

About N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide

N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (PubChem CID 176709431) has the molecular formula C55H52N8O11 and a molecular weight of 1001.07 g/mol. Its IUPAC name is N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
PubChem CID176709431
Molecular FormulaC55H52N8O11
Molecular Weight1001.07 g/mol
Exact Mass1000.38
IUPAC NameN-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cc(C3CCN(C(=O)C(=C)NC(=O)C(=C)N4Cc5c(cccc5-c5ccc6c(c5)N(C)C(=O)CO6)C4=O)CC3)cc2-c2ccc3c(c2)N(C)C(=O)CO3)C1=O)C(=O)N1CCOCC1
InChIInChI=1S/C55H52N8O11/c1-30(56-50(66)32(3)62-26-42-38(8-7-9-39(42)54(62)70)35-10-12-46-44(24-35)58(5)48(64)28-73-46)52(68)60-16-14-34(15-17-60)37-22-40(36-11-13-47-45(25-36)59(6)49(65)29-74-47)43-27-63(55(71)41(43)23-37)33(4)51(67)57-31(2)53(69)61-18-20-72-21-19-61/h7-13,22-25,34H,1-4,14-21,26-29H2,5-6H3,(H,56,66)(H,57,67)
InChIKeyLZVSFGNJINNBBR-UHFFFAOYSA-N
XLogP4.19
TPSA207.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.07
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?
The IUPAC name of N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide (CID 176709431) is N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cc(C3CCN(C(=O)C(=C)NC(=O)C(=C)N4Cc5c(cccc5-c5ccc6c(c5)N(C)C(=O)CO6)C4=O)CC3)cc2-c2ccc3c(c2)N(C)C(=O)CO3)C1=O)C(=O)N1CCOCC1.
What is the InChIKey of N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?
The InChIKey is LZVSFGNJINNBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N8O11/c1-30(56-50(66)32(3)62-26-42-38(8-7-9-39(42)54(62)70)35-10-12-46-44(24-35)58(5)48(64)28-73-46)52(68)60-16-14-34(15-17-60)37-22-40(36-11-13-47-45(25-36)59(6)49(65)29-74-47)43-27-63(55(71)41(43)23-37)33(4)51(67)57-31(2)53(69)61-18-20-72-21-19-61/h7-13,22-25,34H,1-4,14-21,26-29H2,5-6H3,(H,56,66)(H,57,67).
What are the key properties of N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide?
N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide has a molecular weight of 1001.07 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-[3-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-[7-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide is sourced from PubChem (CID 176709431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).