methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C33H36N2O3 — CID 126652877

IUPACmethyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

SMILES[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1

InChIInChI=1S/C33H36N2O3/c1-34(2)29-16-14-27(15-17-29)26-11-7-24(8-12-26)22-35(33(37)31-21-25-9-13-28(31)19-25)30-6-4-5-23(20-30)10-18-32(36)38-3/h4-8,10-12,14-18,20,25,28,31H,9,13,19,21-22H2,1-3H3/b18-10+/t25-,28+,31-/m1/s1/i22D/t22?,25-,28+,31-

InChIKeySABRINKTKNERHY-KKQPZFKHSA-N

MW509.67 g/mol

LogP6.58

Rot. Bonds8

About methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126652877) has the molecular formula C33H36N2O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name	methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID	126652877
Molecular Formula	C33H36N2O3
Molecular Weight	509.67 g/mol
Exact Mass	509.28
IUPAC Name	methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILES	[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1
InChI	InChI=1S/C33H36N2O3/c1-34(2)29-16-14-27(15-17-29)26-11-7-24(8-12-26)22-35(33(37)31-21-25-9-13-28(31)19-25)30-6-4-5-23(20-30)10-18-32(36)38-3/h4-8,10-12,14-18,20,25,28,31H,9,13,19,21-22H2,1-3H3/b18-10+/t25-,28+,31-/m1/s1/i22D/t22?,25-,28+,31-
InChIKey	SABRINKTKNERHY-KKQPZFKHSA-N
XLogP	6.58
TPSA	49.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 126652877) is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1.

What is the InChIKey of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is SABRINKTKNERHY-KKQPZFKHSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-34(2)29-16-14-27(15-17-29)26-11-7-24(8-12-26)22-35(33(37)31-21-25-9-13-28(31)19-25)30-6-4-5-23(20-30)10-18-32(36)38-3/h4-8,10-12,14-18,20,25,28,31H,9,13,19,21-22H2,1-3H3/b18-10+/t25-,28+,31-/m1/s1/i22D/t22?,25-,28+,31-.

What are the key properties of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 509.67 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126652877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).