(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide

C31H33ClN6O4 — CID 163223688

IUPAC(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@]2(NC(=O)/C=C/CN(C)C)CCOC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H33ClN6O4/c1-38(2)16-5-8-25(39)37-31(13-17-42-19-31)12-9-20-18-33-14-10-21(20)27-28(26-23(35-27)11-15-34-30(26)40)36-24-7-4-6-22(32)29(24)41-3/h4-8,10,14,18,35-36H,11,13,15-17,19H2,1-3H3,(H,34,40)(H,37,39)/b8-5+/t31-/m0/s1
InChIKeyPLMUCPOQTJPODS-XTQKGPSBSA-N
MW589.10 g/mol
LogP3.51
Rot. Bonds8

About (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 163223688) has the molecular formula C31H33ClN6O4 and a molecular weight of 589.10 g/mol. Its IUPAC name is (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide
PubChem CID163223688
Molecular FormulaC31H33ClN6O4
Molecular Weight589.10 g/mol
Exact Mass588.23
IUPAC Name(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@]2(NC(=O)/C=C/CN(C)C)CCOC2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C31H33ClN6O4/c1-38(2)16-5-8-25(39)37-31(13-17-42-19-31)12-9-20-18-33-14-10-21(20)27-28(26-23(35-27)11-15-34-30(26)40)36-24-7-4-6-22(32)29(24)41-3/h4-8,10,14,18,35-36H,11,13,15-17,19H2,1-3H3,(H,34,40)(H,37,39)/b8-5+/t31-/m0/s1
InChIKeyPLMUCPOQTJPODS-XTQKGPSBSA-N
XLogP3.51
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide (CID 163223688) is (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@]2(NC(=O)/C=C/CN(C)C)CCOC2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PLMUCPOQTJPODS-XTQKGPSBSA-N. The full InChI is InChI=1S/C31H33ClN6O4/c1-38(2)16-5-8-25(39)37-31(13-17-42-19-31)12-9-20-18-33-14-10-21(20)27-28(26-23(35-27)11-15-34-30(26)40)36-24-7-4-6-22(32)29(24)41-3/h4-8,10,14,18,35-36H,11,13,15-17,19H2,1-3H3,(H,34,40)(H,37,39)/b8-5+/t31-/m0/s1.
What are the key properties of (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 589.10 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]oxolan-3-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).